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

C18H17N3 — CID 133323058

IUPAC4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1N1CC2CC=CCC2C1
InChIInChI=1S/C18H17N3/c19-9-15-10-20-17-8-4-3-7-16(17)18(15)21-11-13-5-1-2-6-14(13)12-21/h1-4,7-8,10,13-14H,5-6,11-12H2
InChIKeyHRQVTBHIKAEALR-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.51
Rot. Bonds1

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

4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile (PubChem CID 133323058) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile
PubChem CID133323058
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1N1CC2CC=CCC2C1
InChIInChI=1S/C18H17N3/c19-9-15-10-20-17-8-4-3-7-16(17)18(15)21-11-13-5-1-2-6-14(13)12-21/h1-4,7-8,10,13-14H,5-6,11-12H2
InChIKeyHRQVTBHIKAEALR-UHFFFAOYSA-N
XLogP3.51
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile?
The IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile (CID 133323058) is 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1N1CC2CC=CCC2C1.
What is the InChIKey of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile?
The InChIKey is HRQVTBHIKAEALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c19-9-15-10-20-17-8-4-3-7-16(17)18(15)21-11-13-5-1-2-6-14(13)12-21/h1-4,7-8,10,13-14H,5-6,11-12H2.
What are the key properties of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile?
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile has a molecular weight of 275.36 g/mol, XLogP of 3.51, 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)quinoline-3-carbonitrile is sourced from PubChem (CID 133323058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).