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

C28H22ClN3O3 — CID 100889992

IUPAC(1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1
InChIInChI=1S/C28H22ClN3O3/c1-35-21-7-4-6-19(15-21)26(33)25-24(18-9-12-20(29)13-10-18)28(16-30,27(31)34)23-14-11-17-5-2-3-8-22(17)32(23)25/h2-15,23-25H,1H3,(H2,31,34)/t23-,24-,25-,28+/m0/s1
InChIKeyCLMCMPHMONETGC-HQQJGFCBSA-N
MW483.96 g/mol
LogP4.59
Rot. Bonds5

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

(1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (PubChem CID 100889992) has the molecular formula C28H22ClN3O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is (1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
PubChem CID100889992
Molecular FormulaC28H22ClN3O3
Molecular Weight483.96 g/mol
Exact Mass483.13
IUPAC Name(1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1
InChIInChI=1S/C28H22ClN3O3/c1-35-21-7-4-6-19(15-21)26(33)25-24(18-9-12-20(29)13-10-18)28(16-30,27(31)34)23-14-11-17-5-2-3-8-22(17)32(23)25/h2-15,23-25H,1H3,(H2,31,34)/t23-,24-,25-,28+/m0/s1
InChIKeyCLMCMPHMONETGC-HQQJGFCBSA-N
XLogP4.59
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(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
2-(4-chlorophenyl)-3-cyano-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 5304305
(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
(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
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
methyl (1R,2R,3S,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98456764

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The IUPAC name of (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) is (1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.
What is the SMILES notation for (1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The canonical SMILES for (1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1.
What is the InChIKey of (1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The InChIKey is CLMCMPHMONETGC-HQQJGFCBSA-N. The full InChI is InChI=1S/C28H22ClN3O3/c1-35-21-7-4-6-19(15-21)26(33)25-24(18-9-12-20(29)13-10-18)28(16-30,27(31)34)23-14-11-17-5-2-3-8-22(17)32(23)25/h2-15,23-25H,1H3,(H2,31,34)/t23-,24-,25-,28+/m0/s1.
What are the key properties of (1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
(1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide has a molecular weight of 483.96 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is sourced from PubChem (CID 100889992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).