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Coluracetam
CAS: 135463-81-9 | C19H23N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135463-81-9
Molecular Formula:
C19H23N3O3
Molecular Mass:
341.41 g/mol
Names and Synonyms:
Coluracetam
1-Pyrrolidineacetamide, 2-oxo-N-(5,6,7,8-tetrahydro-2,3-dimethylfuro[2,3-b]quinolin-4-yl)-
Furo[2,3-b]quinoline, 1-pyrrolidineacetamide deriv.
2-Oxo-N-(5,6,7,8-tetrahydro-2,3-dimethylfuro[2,3-b]quinolin-4-yl)-1-pyrrolidineacetamide
MKC 231
Coluracetam
Identifiers:
SMILES:
Cc1oc2nc3c(c(N=C(O)CN4CCCC4=O)c2c1C)CCCC3
InChI:
InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 | 341.41 g/mol | CAS Common Chemistry |
| 341.4110000000002 g/mol | RDKit | |
| 341.173941596 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=C2C(=NC3=C1CCCC3)OC(=C2C)C)CN4C(=O)CCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=PSPGQHXMUKWNDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Coluracetam | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.93 Ų | RDKit |
| LogP | 3.5338400000000023 | RDKit |
| Molar Refractivity | 95.66280000000005 | RDKit |
