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Piboserod
CAS: 152811-62-6 | C22H31N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152811-62-6
Molecular Formula:
C22H31N3O2
Molecular Mass:
369.51 g/mol
Names and Synonyms:
Piboserod
2H-[1,3]Oxazino[3,2-a]indole-10-carboxamide, N-[(1-butyl-4-piperidinyl)methyl]-3,4-dihydro-
N-[(1-Butyl-4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide
SB 207266
Piboserod
Identifiers:
SMILES:
CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChI:
InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 |
|---|
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 | 369.51 g/mol | CAS Common Chemistry |
| 369.50900000000024 g/mol | RDKit | |
| 369.241627232 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1CCN(CCCC)CC1)C=2C=3C=CC=CC3N4C2OCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26) | CAS Common Chemistry |
| InChI Key | InChIKey=KVCSJPATKXABRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piboserod | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.5 Ų | RDKit |
| LogP | 3.665700000000003 | RDKit |
| Molar Refractivity | 108.45520000000008 | RDKit |
