(4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile

C24H20ClN3O — CID 8834702

IUPAC(4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile
SMILESN#C[C@]1(C(=O)c2ccc(Cl)cc2)Cc2cc3ccccc3nc2N2CCCC[C@H]21
InChIInChI=1S/C24H20ClN3O/c25-19-10-8-16(9-11-19)22(29)24(15-26)14-18-13-17-5-1-2-6-20(17)27-23(18)28-12-4-3-7-21(24)28/h1-2,5-6,8-11,13,21H,3-4,7,12,14H2/t21-,24+/m0/s1
InChIKeyBCCSYYNPYNJQAW-XUZZJYLKSA-N
MW401.90 g/mol
LogP5.20
Rot. Bonds2

About (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile

(4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile (PubChem CID 8834702) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile.

Molecular Properties

Compound Name(4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile
PubChem CID8834702
Molecular FormulaC24H20ClN3O
Molecular Weight401.90 g/mol
Exact Mass401.13
IUPAC Name(4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile
SMILESN#C[C@]1(C(=O)c2ccc(Cl)cc2)Cc2cc3ccccc3nc2N2CCCC[C@H]21
InChIInChI=1S/C24H20ClN3O/c25-19-10-8-16(9-11-19)22(29)24(15-26)14-18-13-17-5-1-2-6-20(17)27-23(18)28-12-4-3-7-21(24)28/h1-2,5-6,8-11,13,21H,3-4,7,12,14H2/t21-,24+/m0/s1
InChIKeyBCCSYYNPYNJQAW-XUZZJYLKSA-N
XLogP5.20
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid
CID 4798816
(4aR,5S)-1'-[(2-chlorophenyl)methyl]-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 29035096
(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7554991
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 110348550
(7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione
CID 27532137
(4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 99885019
4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide
CID 42706466
(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 99885029
(4aR,5R)-9-methyl-1'-propylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11913612
1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 11064422
(4-hydroxyphenyl)-[4-(2-pyrrolidin-1-ylquinoline-3-carbonyl)piperazin-1-yl]methanone
CID 86941241
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone
CID 56514362

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile?
The IUPAC name of (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile (CID 8834702) is (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile.
What is the SMILES notation for (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile?
The canonical SMILES for (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile is N#C[C@]1(C(=O)c2ccc(Cl)cc2)Cc2cc3ccccc3nc2N2CCCC[C@H]21.
What is the InChIKey of (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile?
The InChIKey is BCCSYYNPYNJQAW-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H20ClN3O/c25-19-10-8-16(9-11-19)22(29)24(15-26)14-18-13-17-5-1-2-6-20(17)27-23(18)28-12-4-3-7-21(24)28/h1-2,5-6,8-11,13,21H,3-4,7,12,14H2/t21-,24+/m0/s1.
What are the key properties of (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile?
(4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile has a molecular weight of 401.90 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile is sourced from PubChem (CID 8834702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).