2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C30H25N3O3 — CID 4175500

IUPAC2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc(C2C(C(=O)c3ccc(C)cc3)N3c4ccccc4C=CC3C2(C#N)C#N)cc1OC
InChIInChI=1S/C30H25N3O3/c1-19-8-10-21(11-9-19)29(34)28-27(22-12-14-24(35-2)25(16-22)36-3)30(17-31,18-32)26-15-13-20-6-4-5-7-23(20)33(26)28/h4-16,26-28H,1-3H3
InChIKeyVIMMTHOPPMZGGL-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.30
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 4175500) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID4175500
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc(C2C(C(=O)c3ccc(C)cc3)N3c4ccccc4C=CC3C2(C#N)C#N)cc1OC
InChIInChI=1S/C30H25N3O3/c1-19-8-10-21(11-9-19)29(34)28-27(22-12-14-24(35-2)25(16-22)36-3)30(17-31,18-32)26-15-13-20-6-4-5-7-23(20)33(26)28/h4-16,26-28H,1-3H3
InChIKeyVIMMTHOPPMZGGL-UHFFFAOYSA-N
XLogP5.30
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 93009673
(1R,2R,3aS)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 23849710
(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 18531657
(1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 56760917
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1377810
(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124817217
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3394324
1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3700756
(1R,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6577120
(1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11869503

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 4175500) is 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is COc1ccc(C2C(C(=O)c3ccc(C)cc3)N3c4ccccc4C=CC3C2(C#N)C#N)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is VIMMTHOPPMZGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-19-8-10-21(11-9-19)29(34)28-27(22-12-14-24(35-2)25(16-22)36-3)30(17-31,18-32)26-15-13-20-6-4-5-7-23(20)33(26)28/h4-16,26-28H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 475.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 4175500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).