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Molecule
1H-Isoindole-1,3(2H)-Dione, 2-[(2Z)-4-[[4-(1-Piperidinylmethyl)-2-Pyridinyl]Oxy]-2-Buten-1-Yl]-, (2Z)-2-Butenedioate (1:1)
CAS: 146447-26-9 · C27H29N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 146447-26-9
- Molecular Formula
- C27H29N3O7
- Molecular Mass
- 507.54 g/mol
Identifiers
CAS Registry Number
146447-26-9
SMILES
O=C(O)/C=CC(=O)O.O=C1c2ccccc2C(=O)N1C/C=CCOc1cc(CN2CCCCC2)ccn1
InChI Key
CKMFWYSSYXTDBF-LISDAYIUSA-N
InChI
InChI=1S/C23H25N3O3.C4H4O4/c27-22-19-8-2-3-9-20(19)23(28)26(22)14-6-7-15-29-21-16-18(10-11-24-21)17-25-12-4-1-5-13-25;5-3(6)1-2-4(7)8/h2-3,6-11,16H,1,4-5,12-15,17H2;1-2H,(H,5,6)(H,7,8)/b7-6-;2-1-
Names and Synonyms
- 1H-Isoindole-1,3(2H)-Dione, 2-[(2Z)-4-[[4-(1-Piperidinylmethyl)-2-Pyridinyl]Oxy]-2-Buten-1-Yl]-, (2Z)-2-Butenedioate (1:1) Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 2-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-, (2Z)-2-butenedioate (1:1) Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-, (Z)-, (Z)-2-butenedioate (1:1) Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-, (2Z)-2-butenedioate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.54 g/mol | CAS Common Chemistry |
| 507.54300000000046 g/mol | RDKit | |
| 507.543 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C1C=2C=CC=CC2C(=O)N1CC=CCOC3=NC=CC(=C3)CN4CCCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H25N3O3.C4H4O4/c27-22-19-8-2-3-9-20(19)23(28)26(22)14-6-7-15-29-21-16-18(10-11-24-21)17-25-12-4-1-5-13-25;5-3(6)1-2-4(7)8/h2-3,6-11,16H,1,4-5,12-15,17H2;1-2H,(H,5,6)(H,7,8)/b7-6-;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=CKMFWYSSYXTDBF-LISDAYIUSA-N | CAS Common Chemistry |
| Name | 1H-Isoindole-1,3(2H)-dione, 2-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-, (2Z)-2-butenedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 137.33999999999997 Ų | RDKit |
| 137.34 Ų | RDKit | |
| 136.35 Ų | chempirical lib | |
| LogP | 3.010500000000002 | RDKit |
| 3.0105 | RDKit | |
| 2.94 | chempirical lib | |
| Molar Refractivity | 134.22059999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2963 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 507.2005502680001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 507.54 g/mol. Edit any field — others recompute live.
