(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

C29H25N3O3 — CID 25300891

IUPAC(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1
InChIInChI=1S/C29H25N3O3/c1-18-11-13-23-20(15-18)12-14-24-29(17-30,28(31)34)25(19-7-4-3-5-8-19)26(32(23)24)27(33)21-9-6-10-22(16-21)35-2/h3-16,24-26H,1-2H3,(H2,31,34)/t24-,25-,26-,29-/m0/s1
InChIKeyDFNBXEFVMBJZGW-VZTVMPNDSA-N
MW463.54 g/mol
LogP4.25
Rot. Bonds5

About (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (PubChem CID 25300891) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
PubChem CID25300891
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1
InChIInChI=1S/C29H25N3O3/c1-18-11-13-23-20(15-18)12-14-24-29(17-30,28(31)34)25(19-7-4-3-5-8-19)26(32(23)24)27(33)21-9-6-10-22(16-21)35-2/h3-16,24-26H,1-2H3,(H2,31,34)/t24-,25-,26-,29-/m0/s1
InChIKeyDFNBXEFVMBJZGW-VZTVMPNDSA-N
XLogP4.25
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide with MolForge

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Related Compounds

(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
(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
(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
(1R,2R)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 46859468
(1R,2R,3aR)-1-(3-methoxybenzoyl)-2-(3-methoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98230759
(1R,2S,3S,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 26370963
(1R,2S,3R,3aS)-1-benzoyl-3-cyano-2-(3,4-dimethoxyphenyl)-7-fluoro-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124818520
methyl (1R,2S,3S,3aR)-1-benzoyl-3-cyano-2-(2,4-dimethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40594332
1-benzoyl-3-cyano-7-fluoro-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 5304311
(1S,2S,3aS)-2-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100823688
1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3599169

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The IUPAC name of (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) is (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.
What is the SMILES notation for (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The canonical SMILES for (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1.
What is the InChIKey of (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The InChIKey is DFNBXEFVMBJZGW-VZTVMPNDSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-18-11-13-23-20(15-18)12-14-24-29(17-30,28(31)34)25(19-7-4-3-5-8-19)26(32(23)24)27(33)21-9-6-10-22(16-21)35-2/h3-16,24-26H,1-2H3,(H2,31,34)/t24-,25-,26-,29-/m0/s1.
What are the key properties of (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is sourced from PubChem (CID 25300891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).