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

C28H22BrN3O3 — CID 98147163

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

methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 98147163) has the molecular formula C28H22BrN3O3 and a molecular weight of 528.41 g/mol. Its IUPAC name is methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• PubChem CID: 98147163
• Molecular Formula: C28H22BrN3O3
• Molecular Weight: 528.41 g/mol
• Exact Mass: 527.08
• IUPAC Name: methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• SMILES: COC(=O)[C@@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@@H]21
• InChI: InChI=1S/C28H22BrN3O3/c1-35-27(34)28(17-30)23-16-13-18-7-5-6-10-22(18)32(23)25(24(28)19-11-14-20(29)15-12-19)26(33)31-21-8-3-2-4-9-21/h2-16,23-25H,1H3,(H,31,33)/t23-,24+,25-,28-/m1/s1
• InChIKey: BPPPYDYBRRJEGA-KALPRAJFSA-N
• XLogP: 5.14
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The IUPAC name of 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) is methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

What is the SMILES notation for methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The canonical SMILES for methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is COC(=O)[C@@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@@H]21.

What is the InChIKey of methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The InChIKey is BPPPYDYBRRJEGA-KALPRAJFSA-N. The full InChI is InChI=1S/C28H22BrN3O3/c1-35-27(34)28(17-30)23-16-13-18-7-5-6-10-22(18)32(23)25(24(28)19-11-14-20(29)15-12-19)26(33)31-21-8-3-2-4-9-21/h2-16,23-25H,1H3,(H,31,33)/t23-,24+,25-,28-/m1/s1.

What are the key properties of methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 528.41 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 98147163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).