1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile

C22H18N2O2 — CID 142397976

IUPAC1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
SMILESN#CC1=CC2(c3ccccc3)C(=O)N(c3ccccc3)CCC2CC1=O
InChIInChI=1S/C22H18N2O2/c23-15-16-14-22(17-7-3-1-4-8-17)18(13-20(16)25)11-12-24(21(22)26)19-9-5-2-6-10-19/h1-10,14,18H,11-13H2
InChIKeyIWKIEIQAXNOUJP-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.40
Rot. Bonds2

About 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile

1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 142397976) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
PubChem CID142397976
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
SMILESN#CC1=CC2(c3ccccc3)C(=O)N(c3ccccc3)CCC2CC1=O
InChIInChI=1S/C22H18N2O2/c23-15-16-14-22(17-7-3-1-4-8-17)18(13-20(16)25)11-12-24(21(22)26)19-9-5-2-6-10-19/h1-10,14,18H,11-13H2
InChIKeyIWKIEIQAXNOUJP-UHFFFAOYSA-N
XLogP3.40
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 142397917
2-anilino-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 168894846
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile
CID 166794747
(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 135188017
[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]azanium chloride
CID 11806028
(8aS)-2-cyclobutyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile
CID 135187757
(9aR)-9a-methyl-7-oxo-3-phenyl-2-(1H-pyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 166794739
8-hydroxy-9,9-dimethyl-1-oxo-2-phenyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 166945814
(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 166746515
(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118291012
(9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118257561

Frequently Asked Questions

What is the IUPAC name of 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile (CID 142397976) is 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile is N#CC1=CC2(c3ccccc3)C(=O)N(c3ccccc3)CCC2CC1=O.
What is the InChIKey of 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is IWKIEIQAXNOUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c23-15-16-14-22(17-7-3-1-4-8-17)18(13-20(16)25)11-12-24(21(22)26)19-9-5-2-6-10-19/h1-10,14,18H,11-13H2.
What are the key properties of 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dioxo-2,8a-diphenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 142397976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).