4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile

C29H25ClN5O3+ — CID 87982928

IUPAC4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3CN4CC(C(=O)C5(c6ccc(Cl)cc6)CCCC5)[N+]3(C4)C2=O)c2ccccc12
InChIInChI=1S/C29H25ClN5O3/c30-19-9-7-18(8-10-19)29(11-3-4-12-29)26(36)24-15-33-16-25-27(37)34(28(38)35(24,25)17-33)23-14-32-22(13-31)20-5-1-2-6-21(20)23/h1-2,5-10,14,24-25H,3-4,11-12,15-17H2/q+1
InChIKeyFYWXSNHXHVUUHE-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.15
Rot. Bonds4

About 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile

4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile (PubChem CID 87982928) has the molecular formula C29H25ClN5O3+ and a molecular weight of 527.00 g/mol. Its IUPAC name is 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
PubChem CID87982928
Molecular FormulaC29H25ClN5O3+
Molecular Weight527.00 g/mol
Exact Mass526.16
IUPAC Name4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3CN4CC(C(=O)C5(c6ccc(Cl)cc6)CCCC5)[N+]3(C4)C2=O)c2ccccc12
InChIInChI=1S/C29H25ClN5O3/c30-19-9-7-18(8-10-19)29(11-3-4-12-29)26(36)24-15-33-16-25-27(37)34(28(38)35(24,25)17-33)23-14-32-22(13-31)20-5-1-2-6-21(20)23/h1-2,5-10,14,24-25H,3-4,11-12,15-17H2/q+1
InChIKeyFYWXSNHXHVUUHE-UHFFFAOYSA-N
XLogP4.15
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982936
3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
CID 87982967
bis[1-(4-chlorophenyl)cyclohexyl]methanone
CID 139779969
[1-(4-chlorophenyl)cyclopentyl]-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122259377
[1-(4-chlorophenyl)cyclopentyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153385
(3aR,7aS)-2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989425
[1-(4-chlorophenyl)cyclopentyl]-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122258384
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclopentyl]methanone;hydrochloride
CID 120655672
1-(4-chlorophenyl)-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 90541991
1-(4-chlorophenyl)-N-phenylcyclopentane-1-carboxamide
CID 22236982
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 120657064
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153

Frequently Asked Questions

What is the IUPAC name of 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile (CID 87982928) is 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile is N#Cc1ncc(N2C(=O)C3CN4CC(C(=O)C5(c6ccc(Cl)cc6)CCCC5)[N+]3(C4)C2=O)c2ccccc12.
What is the InChIKey of 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
The InChIKey is FYWXSNHXHVUUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN5O3/c30-19-9-7-18(8-10-19)29(11-3-4-12-29)26(36)24-15-33-16-25-27(37)34(28(38)35(24,25)17-33)23-14-32-22(13-31)20-5-1-2-6-21(20)23/h1-2,5-10,14,24-25H,3-4,11-12,15-17H2/q+1.
What are the key properties of 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?
4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile has a molecular weight of 527.00 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 87982928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).