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

C31H27BrN2O6 — CID 98456764

About 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

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 (PubChem CID 98456764) has the molecular formula C31H27BrN2O6 and a molecular weight of 603.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98456764
• Molecular Formula: C31H27BrN2O6
• Molecular Weight: 603.47 g/mol
• Exact Mass: 602.11
• IUPAC Name: 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
• SMILES: COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21
• InChI: InChI=1S/C31H27BrN2O6/c1-37-23-12-10-20(15-21(23)32)29(35)28-27(19-9-13-24(38-2)25(16-19)39-3)31(17-33,30(36)40-4)26-14-11-18-7-5-6-8-22(18)34(26)28/h5-16,26-28H,1-4H3/t26-,27+,28-,31-/m1/s1
• InChIKey: HWFMFJUGIBSUDH-KWYVSSJISA-N
• XLogP: 5.41
• TPSA: 98.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21.

What is the InChIKey of 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?

The InChIKey is HWFMFJUGIBSUDH-KWYVSSJISA-N. The full InChI is InChI=1S/C31H27BrN2O6/c1-37-23-12-10-20(15-21(23)32)29(35)28-27(19-9-13-24(38-2)25(16-19)39-3)31(17-33,30(36)40-4)26-14-11-18-7-5-6-8-22(18)34(26)28/h5-16,26-28H,1-4H3/t26-,27+,28-,31-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 603.47 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98456764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).