4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile

C18H16ClN3 — CID 133323060

IUPAC4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(Cl)cc2c1N1CC2CC=CCC2C1
InChIInChI=1S/C18H16ClN3/c19-15-5-6-17-16(7-15)18(14(8-20)9-21-17)22-10-12-3-1-2-4-13(12)11-22/h1-2,5-7,9,12-13H,3-4,10-11H2
InChIKeyQNOBGQCPVPLQHT-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.16
Rot. Bonds1

About 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile

4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile (PubChem CID 133323060) has the molecular formula C18H16ClN3 and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile
PubChem CID133323060
Molecular FormulaC18H16ClN3
Molecular Weight309.80 g/mol
Exact Mass309.10
IUPAC Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(Cl)cc2c1N1CC2CC=CCC2C1
InChIInChI=1S/C18H16ClN3/c19-15-5-6-17-16(7-15)18(14(8-20)9-21-17)22-10-12-3-1-2-4-13(12)11-22/h1-2,5-7,9,12-13H,3-4,10-11H2
InChIKeyQNOBGQCPVPLQHT-UHFFFAOYSA-N
XLogP4.16
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile
CID 133323058
6-chloro-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133448600
methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
CID 133319825
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340
6-chloro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133318930
6-chloro-4-[4-(2-phenylacetyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133328448
1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064366
1-(6-chloro-3-cyanoquinolin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 133329172
6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133316678
2-[[4-(6-chloro-3-cyanoquinolin-4-yl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 122052022
methyl (2R,4S)-1-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperidine-4-carboxylate
CID 134275702
1-(3-cyano-6-methylquinolin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106466

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile?
The IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile (CID 133323060) is 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile is N#Cc1cnc2ccc(Cl)cc2c1N1CC2CC=CCC2C1.
What is the InChIKey of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile?
The InChIKey is QNOBGQCPVPLQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3/c19-15-5-6-17-16(7-15)18(14(8-20)9-21-17)22-10-12-3-1-2-4-13(12)11-22/h1-2,5-7,9,12-13H,3-4,10-11H2.
What are the key properties of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile?
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile has a molecular weight of 309.80 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-6-chloroquinoline-3-carbonitrile is sourced from PubChem (CID 133323060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).