[(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C24H27ClN4O3 — CID 31901145

IUPAC[(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H27ClN4O3/c25-18-4-3-5-19(16-18)26-10-12-27(13-11-26)24(30)21-15-17-14-20(29(31)32)7-8-22(17)28-9-2-1-6-23(21)28/h3-5,7-8,14,16,21,23H,1-2,6,9-13,15H2/t21-,23+/m1/s1
InChIKeyDYTVHDCGKXYTOU-GGAORHGYSA-N
MW454.96 g/mol
LogP4.13
Rot. Bonds3

About [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 31901145) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID31901145
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name[(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H27ClN4O3/c25-18-4-3-5-19(16-18)26-10-12-27(13-11-26)24(30)21-15-17-14-20(29(31)32)7-8-22(17)28-9-2-1-6-23(21)28/h3-5,7-8,14,16,21,23H,1-2,6,9-13,15H2/t21-,23+/m1/s1
InChIKeyDYTVHDCGKXYTOU-GGAORHGYSA-N
XLogP4.13
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 99730707
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
[3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803587
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
(8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803607
[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99732535
2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 98624181
[3-[2-(dimethylamino)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803625
ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123205
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
ethyl (3R)-1-[(4aS,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
CID 93119200
2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 42800980

Frequently Asked Questions

What is the IUPAC name of [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 31901145) is [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is DYTVHDCGKXYTOU-GGAORHGYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c25-18-4-3-5-19(16-18)26-10-12-27(13-11-26)24(30)21-15-17-14-20(29(31)32)7-8-22(17)28-9-2-1-6-23(21)28/h3-5,7-8,14,16,21,23H,1-2,6,9-13,15H2/t21-,23+/m1/s1.
What are the key properties of [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 454.96 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31901145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).