N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide

C21H21ClN2O3 — CID 20854755

IUPACN-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3C(=O)N3CCCCC23)cc1Cl
InChIInChI=1S/C21H21ClN2O3/c1-27-18-10-9-13(12-16(18)22)23-20(25)19-14-6-2-3-7-15(14)21(26)24-11-5-4-8-17(19)24/h2-3,6-7,9-10,12,17,19H,4-5,8,11H2,1H3,(H,23,25)
InChIKeyHVMZCMIBORTLKF-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.08
Rot. Bonds3

About N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide

N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide (PubChem CID 20854755) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide
PubChem CID20854755
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3C(=O)N3CCCCC23)cc1Cl
InChIInChI=1S/C21H21ClN2O3/c1-27-18-10-9-13(12-16(18)22)23-20(25)19-14-6-2-3-7-15(14)21(26)24-11-5-4-8-17(19)24/h2-3,6-7,9-10,12,17,19H,4-5,8,11H2,1H3,(H,23,25)
InChIKeyHVMZCMIBORTLKF-UHFFFAOYSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide (CID 20854755) is N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide is COc1ccc(NC(=O)C2c3ccccc3C(=O)N3CCCCC23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide?
The InChIKey is HVMZCMIBORTLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-27-18-10-9-13(12-16(18)22)23-20(25)19-14-6-2-3-7-15(14)21(26)24-11-5-4-8-17(19)24/h2-3,6-7,9-10,12,17,19H,4-5,8,11H2,1H3,(H,23,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide?
N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide is sourced from PubChem (CID 20854755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).