(1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C29H23N3O2 — CID 56760917

IUPAC(1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N
InChIInChI=1S/C29H23N3O2/c1-19-11-13-21(14-12-19)28(33)27-26(22-8-4-6-10-24(22)34-2)29(17-30,18-31)25-16-15-20-7-3-5-9-23(20)32(25)27/h3-16,25-27H,1-2H3/t25-,26-,27+/m1/s1
InChIKeySCDXHRWLTOMYIQ-PFBJBMPXSA-N
MW445.52 g/mol
LogP5.29
Rot. Bonds4

About (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 56760917) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID56760917
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name(1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N
InChIInChI=1S/C29H23N3O2/c1-19-11-13-21(14-12-19)28(33)27-26(22-8-4-6-10-24(22)34-2)29(17-30,18-31)25-16-15-20-7-3-5-9-23(20)32(25)27/h3-16,25-27H,1-2H3/t25-,26-,27+/m1/s1
InChIKeySCDXHRWLTOMYIQ-PFBJBMPXSA-N
XLogP5.29
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6577120
(1S,2R,3aS)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7060414
(1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11869503
2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4175500
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 18531657
(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,2R,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 93009673
1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3700756
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6552428

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 56760917) is (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N.
What is the InChIKey of (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is SCDXHRWLTOMYIQ-PFBJBMPXSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-19-11-13-21(14-12-19)28(33)27-26(22-8-4-6-10-24(22)34-2)29(17-30,18-31)25-16-15-20-7-3-5-9-23(20)32(25)27/h3-16,25-27H,1-2H3/t25-,26-,27+/m1/s1.
What are the key properties of (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 445.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR)-2-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 56760917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).