2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride

C24H28Cl2N2O2 — CID 3074825

IUPAC2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride
SMILESCl.O=C(C[C@@H]1CCCN2CCCC[C@H]12)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C24H27ClN2O2.ClH/c25-19-11-12-21(20(16-19)24(29)17-7-2-1-3-8-17)26-23(28)15-18-9-6-14-27-13-5-4-10-22(18)27;/h1-3,7-8,11-12,16,18,22H,4-6,9-10,13-15H2,(H,26,28);1H/t18-,22+;/m0./s1
InChIKeySSLZVXWUMFLDAM-VNJAQMQMSA-N
MW447.41 g/mol
LogP5.59
Rot. Bonds5

About 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride

2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride (PubChem CID 3074825) has the molecular formula C24H28Cl2N2O2 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride
PubChem CID3074825
Molecular FormulaC24H28Cl2N2O2
Molecular Weight447.41 g/mol
Exact Mass446.15
IUPAC Name2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride
SMILESCl.O=C(C[C@@H]1CCCN2CCCC[C@H]12)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C24H27ClN2O2.ClH/c25-19-11-12-21(20(16-19)24(29)17-7-2-1-3-8-17)26-23(28)15-18-9-6-14-27-13-5-4-10-22(18)27;/h1-3,7-8,11-12,16,18,22H,4-6,9-10,13-15H2,(H,26,28);1H/t18-,22+;/m0./s1
InChIKeySSLZVXWUMFLDAM-VNJAQMQMSA-N
XLogP5.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride (CID 3074825) is 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride is Cl.O=C(C[C@@H]1CCCN2CCCC[C@H]12)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride?
The InChIKey is SSLZVXWUMFLDAM-VNJAQMQMSA-N. The full InChI is InChI=1S/C24H27ClN2O2.ClH/c25-19-11-12-21(20(16-19)24(29)17-7-2-1-3-8-17)26-23(28)15-18-9-6-14-27-13-5-4-10-22(18)27;/h1-3,7-8,11-12,16,18,22H,4-6,9-10,13-15H2,(H,26,28);1H/t18-,22+;/m0./s1.
What are the key properties of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride?
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride has a molecular weight of 447.41 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2-benzoyl-4-chlorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 3074825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).