(1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

C29H25N3O4 — CID 26370891

IUPAC(1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1
InChIInChI=1S/C29H25N3O4/c1-35-21-13-10-19(11-14-21)25-26(27(33)20-7-5-8-22(16-20)36-2)32-23-9-4-3-6-18(23)12-15-24(32)29(25,17-30)28(31)34/h3-16,24-26H,1-2H3,(H2,31,34)/t24-,25+,26+,29+/m0/s1
InChIKeyFSDQMRLYHLHGGW-YIPGRGJBSA-N
MW479.54 g/mol
LogP3.95
Rot. Bonds6

About (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

(1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (PubChem CID 26370891) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
PubChem CID26370891
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name(1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1
InChIInChI=1S/C29H25N3O4/c1-35-21-13-10-19(11-14-21)25-26(27(33)20-7-5-8-22(16-20)36-2)32-23-9-4-3-6-18(23)12-15-24(32)29(25,17-30)28(31)34/h3-16,24-26H,1-2H3,(H2,31,34)/t24-,25+,26+,29+/m0/s1
InChIKeyFSDQMRLYHLHGGW-YIPGRGJBSA-N
XLogP3.95
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide with MolForge

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Related Compounds

(1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 100889992
(1R,2S,3R,3aR)-1-benzoyl-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124825038
(1S,2R,3R,3aR)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 51508092
(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 25300891
methyl (1R,2S,3R,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824402
methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40909641
(1R,2S,3S,3aR)-3-cyano-1-(4-fluorobenzoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 98401570
(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
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1R,2S,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124787253
2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 5304305
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The IUPAC name of (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (CID 26370891) is (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.
What is the SMILES notation for (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The canonical SMILES for (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1.
What is the InChIKey of (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The InChIKey is FSDQMRLYHLHGGW-YIPGRGJBSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-35-21-13-10-19(11-14-21)25-26(27(33)20-7-5-8-22(16-20)36-2)32-23-9-4-3-6-18(23)12-15-24(32)29(25,17-30)28(31)34/h3-16,24-26H,1-2H3,(H2,31,34)/t24-,25+,26+,29+/m0/s1.
What are the key properties of (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
(1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is sourced from PubChem (CID 26370891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).