(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

C29H24FN3O4 — CID 124817217

IUPAC(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC
InChIInChI=1S/C29H24FN3O4/c1-36-22-13-9-19(15-23(22)37-2)25-26(27(34)18-7-11-20(30)12-8-18)33-21-6-4-3-5-17(21)10-14-24(33)29(25,16-31)28(32)35/h3-15,24-26H,1-2H3,(H2,32,35)/t24-,25-,26-,29+/m1/s1
InChIKeyBTWIUJSVDQBTAW-AQWTWLKTSA-N
MW497.53 g/mol
LogP4.09
Rot. Bonds6

About (1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide

(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide (PubChem CID 124817217) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is (1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
PubChem CID124817217
Molecular FormulaC29H24FN3O4
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC Name(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC
InChIInChI=1S/C29H24FN3O4/c1-36-22-13-9-19(15-23(22)37-2)25-26(27(34)18-7-11-20(30)12-8-18)33-21-6-4-3-5-17(21)10-14-24(33)29(25,16-31)28(32)35/h3-15,24-26H,1-2H3,(H2,32,35)/t24-,25-,26-,29+/m1/s1
InChIKeyBTWIUJSVDQBTAW-AQWTWLKTSA-N
XLogP4.09
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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,3S,3aR)-3-cyano-1-(4-fluorobenzoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 98401570
(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,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
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
(1R,2S,3R,3aR)-1-benzoyl-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124825038
ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124871565
2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4175500
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The IUPAC name of (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) is (1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide.
What is the SMILES notation for (1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The canonical SMILES for (1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC.
What is the InChIKey of (1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
The InChIKey is BTWIUJSVDQBTAW-AQWTWLKTSA-N. The full InChI is InChI=1S/C29H24FN3O4/c1-36-22-13-9-19(15-23(22)37-2)25-26(27(34)18-7-11-20(30)12-8-18)33-21-6-4-3-5-17(21)10-14-24(33)29(25,16-31)28(32)35/h3-15,24-26H,1-2H3,(H2,32,35)/t24-,25-,26-,29+/m1/s1.
What are the key properties of (1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide?
(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide is sourced from PubChem (CID 124817217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).