methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

C29H23BrN2O4 — CID 98453310

IUPACmethyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C29H23BrN2O4/c1-35-23-14-12-20(16-21(23)30)27(33)26-25(19-9-4-3-5-10-19)29(17-31,28(34)36-2)24-15-13-18-8-6-7-11-22(18)32(24)26/h3-16,24-26H,1-2H3/t24-,25+,26+,29+/m1/s1
InChIKeyFPHUZMLSEPIFJC-NVGWLYTESA-N
MW543.42 g/mol
LogP5.39
Rot. Bonds5

About methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 98453310) has the molecular formula C29H23BrN2O4 and a molecular weight of 543.42 g/mol. Its IUPAC name is methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
PubChem CID98453310
Molecular FormulaC29H23BrN2O4
Molecular Weight543.42 g/mol
Exact Mass542.08
IUPAC Namemethyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C29H23BrN2O4/c1-35-23-14-12-20(16-21(23)30)27(33)26-25(19-9-4-3-5-10-19)29(17-31,28(34)36-2)24-15-13-18-8-6-7-11-22(18)32(24)26/h3-16,24-26H,1-2H3/t24-,25+,26+,29+/m1/s1
InChIKeyFPHUZMLSEPIFJC-NVGWLYTESA-N
XLogP5.39
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98453313
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
methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124809217
methyl (1R,2S,3R,3aS)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124794179
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
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
methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124791331
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
(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
methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98147163
(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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The IUPAC name of methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 98453310) is methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is COC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21.
What is the InChIKey of methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The InChIKey is FPHUZMLSEPIFJC-NVGWLYTESA-N. The full InChI is InChI=1S/C29H23BrN2O4/c1-35-23-14-12-20(16-21(23)30)27(33)26-25(19-9-4-3-5-10-19)29(17-31,28(34)36-2)24-15-13-18-8-6-7-11-22(18)32(24)26/h3-16,24-26H,1-2H3/t24-,25+,26+,29+/m1/s1.
What are the key properties of methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 543.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 98453310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).