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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
Loading 3D structure...
Basic Information
CAS Registry Number:
114747-45-4
Molecular Formula:
C27H29N3O
Molecular Mass:
411.55 g/mol
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]
Spiro[2H-indole-2,3′-[3H]naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl-6′-(1-piperidinyl)-
1,3-Dihydro-1,3,3-trimethyl-6′-(1-piperidinyl)spiro[2H-indole-2,3′-[3H]naphth[2,1-b][1,4]oxazine]
Technocolor Purple 3
1,3,3-Trimethylindolino-6′-(1-piperidinyl)spironaphthoxazine
1,3,3-Trimethylindolino-6′-(1-piperidinyl)spironaphthooxazine
1,3,3-Trimethyl-6′-(1-piperidinyl)spiroindolinenaphthooxazine
1,3-Dihydro-1,3,3-trimethyl-6′-(1-piperidinyl)spiro[2H-indol-2,3′-(3H)-naphtho(2,1-b)(1,4)-oxazine]
Identifiers:
SMILES:
CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCCCC3)c3ccccc13)O2
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
Key Properties
Melting Point
228-230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.55 g/mol | CAS Common Chemistry |
| 411.54900000000026 g/mol | RDKit | |
| 411.231062548 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 |
| LogP | 6.048700000000007 | RDKit |
| Molar Refractivity | 129.39400000000003 | RDKit |
