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

C18H17N3 — CID 133322880

IUPAC4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CC3CC=CCC3C2)c2ccccc2n1
InChIInChI=1S/C18H17N3/c19-10-15-9-18(16-7-3-4-8-17(16)20-15)21-11-13-5-1-2-6-14(13)12-21/h1-4,7-9,13-14H,5-6,11-12H2
InChIKeyUBEUKTCEWWKYAP-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.51
Rot. Bonds1

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

4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile (PubChem CID 133322880) 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-2-carbonitrile.

Molecular Properties

Compound Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile
PubChem CID133322880
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CC3CC=CCC3C2)c2ccccc2n1
InChIInChI=1S/C18H17N3/c19-10-15-9-18(16-7-3-4-8-17(16)20-15)21-11-13-5-1-2-6-14(13)12-21/h1-4,7-9,13-14H,5-6,11-12H2
InChIKeyUBEUKTCEWWKYAP-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'}

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

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Related Compounds

4-(3-cyclobutylpiperidin-1-yl)quinoline-2-carbonitrile
CID 166333218
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)quinoline-2-carbonitrile
CID 133354502
4-[4-(2-methoxyethoxy)piperidin-1-yl]quinoline-2-carbonitrile
CID 133448513
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile
CID 133323058
4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)quinoline-2-carbonitrile
CID 133310521
4-(2-methyl-2-phenylmorpholin-4-yl)quinoline-2-carbonitrile
CID 133379557
4-[4-(2-methoxyacetyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133317978
4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133316552
4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133387064
4-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]quinoline-2-carbonitrile
CID 133395785
4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]quinoline-2-carbonitrile
CID 133446182
4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133334912

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile?
The IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile (CID 133322880) is 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile.
What is the SMILES notation for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile?
The canonical SMILES for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile is N#Cc1cc(N2CC3CC=CCC3C2)c2ccccc2n1.
What is the InChIKey of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile?
The InChIKey is UBEUKTCEWWKYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c19-10-15-9-18(16-7-3-4-8-17(16)20-15)21-11-13-5-1-2-6-14(13)12-21/h1-4,7-9,13-14H,5-6,11-12H2.
What are the key properties of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile?
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-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-2-carbonitrile is sourced from PubChem (CID 133322880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).