2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride

C24H28ClN3O5 — CID 45480724

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride
SMILESCl.O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O5.ClH/c28-23(17-8-12-21(13-9-17)27(30)31)25-20-10-6-18(7-11-20)24(29)32-16-19-4-3-15-26-14-2-1-5-22(19)26;/h6-13,19,22H,1-5,14-16H2,(H,25,28);1H
InChIKeyBGHZNOWVRIBKFD-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.69
Rot. Bonds6

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride (PubChem CID 45480724) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride
PubChem CID45480724
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride
SMILESCl.O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O5.ClH/c28-23(17-8-12-21(13-9-17)27(30)31)25-20-10-6-18(7-11-20)24(29)32-16-19-4-3-15-26-14-2-1-5-22(19)26;/h6-13,19,22H,1-5,14-16H2,(H,25,28);1H
InChIKeyBGHZNOWVRIBKFD-UHFFFAOYSA-N
XLogP4.69
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate
CID 23889763
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate
CID 3096151
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3,4-difluorobenzoate
CID 7299226
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
CID 7381709
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride (CID 45480724) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride is Cl.O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride?
The InChIKey is BGHZNOWVRIBKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5.ClH/c28-23(17-8-12-21(13-9-17)27(30)31)25-20-10-6-18(7-11-20)24(29)32-16-19-4-3-15-26-14-2-1-5-22(19)26;/h6-13,19,22H,1-5,14-16H2,(H,25,28);1H.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride has a molecular weight of 473.96 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride is sourced from PubChem (CID 45480724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).