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Molecule
1,3-Dihydro-1,3,3-Trimethyl-6′-(1-Piperidinyl)Spiro[2H-Indole-2,3′-[3H]Naphth[2,1-B][1,4]Oxazine]
CAS: 114747-45-4 · C27H29N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114747-45-4
- Molecular Formula
- C27H29N3O
- Molecular Mass
- 411.55 g/mol
Identifiers
CAS Registry Number
114747-45-4
SMILES
CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCCCC3)c3ccccc13)O2
InChI Key
YAWJWXXKKHOMQT-UHFFFAOYSA-N
InChI
InChI=1S/C27H29N3O/c1-26(2)21-13-7-8-14-22(21)29(3)27(26)18-28-25-20-12-6-5-11-19(20)23(17-24(25)31-27)30-15-9-4-10-16-30/h5-8,11-14,17-18H,4,9-10,15-16H2,1-3H3
Names and Synonyms
- 1,3-Dihydro-1,3,3-Trimethyl-6′-(1-Piperidinyl)Spiro[2H-Indole-2,3′-[3H]Naphth[2,1-B][1,4]Oxazine] Synonym
- Spiro[2H-indole-2,3′-[3H]naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl-6′-(1-piperidinyl)- Synonym
- 1,3-Dihydro-1,3,3-trimethyl-6′-(1-piperidinyl)spiro[2H-indole-2,3′-[3H]naphth[2,1-b][1,4]oxazine] Synonym
- Technocolor Purple 3 Synonym
- 1,3,3-Trimethylindolino-6′-(1-piperidinyl)spironaphthoxazine Synonym
- 1,3,3-Trimethylindolino-6′-(1-piperidinyl)spironaphthooxazine Synonym
- 1,3,3-Trimethyl-6′-(1-piperidinyl)spiroindolinenaphthooxazine Synonym
- 1,3-Dihydro-1,3,3-trimethyl-6′-(1-piperidinyl)spiro[2H-indol-2,3′-(3H)-naphtho(2,1-b)(1,4)-oxazine] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.55 g/mol | CAS Common Chemistry |
| 411.54900000000026 g/mol | RDKit | |
| 411.549 g/mol | RDKit | |
| Canonical SMILES | N1=CC2(OC3=CC(=C4C=CC=CC4=C13)N5CCCCC5)N(C=6C=CC=CC6C2(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H29N3O/c1-26(2)21-13-7-8-14-22(21)29(3)27(26)18-28-25-20-12-6-5-11-19(20)23(17-24(25)31-27)30-15-9-4-10-16-30/h5-8,11-14,17-18H,4,9-10,15-16H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YAWJWXXKKHOMQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-1,3,3-trimethyl-6′-(1-piperidinyl)spiro[2H-indole-2,3′-[3H]naphth[2,1-b][1,4]oxazine] | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.07 Ų | RDKit |
| 27.61 Ų | chempirical lib | |
| LogP | 6.048700000000007 | RDKit |
| 6.0487 | RDKit | |
| Molar Refractivity | 129.39400000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3704 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 411.231062548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 411.55 g/mol. Edit any field — others recompute live.
