(6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C28H31BrN2O6 — CID 175605326

About (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

(6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 175605326) has the molecular formula C28H31BrN2O6 and a molecular weight of 571.47 g/mol. Its IUPAC name is (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 175605326
• Molecular Formula: C28H31BrN2O6
• Molecular Weight: 571.47 g/mol
• Exact Mass: 570.14
• IUPAC Name: (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC5CC5)c(OCCCCCBr)cc4N(C(=O)O)C[C@@H]3C2)cc1
• InChI: InChI=1S/C28H31BrN2O6/c1-35-21-7-5-18(6-8-21)19-13-20-17-31(28(33)34)24-15-25(36-12-4-2-3-11-29)26(37-22-9-10-22)14-23(24)27(32)30(20)16-19/h5-8,14-16,20,22H,2-4,9-13,17H2,1H3,(H,33,34)/t20-/m0/s1
• InChIKey: WAJOFXVNJUPNLH-FQEVSTJZSA-N
• XLogP: 5.93
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 175605326) is (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

What is the SMILES notation for (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is COc1ccc(C2=CN3C(=O)c4cc(OC5CC5)c(OCCCCCBr)cc4N(C(=O)O)C[C@@H]3C2)cc1.

What is the InChIKey of (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is WAJOFXVNJUPNLH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31BrN2O6/c1-35-21-7-5-18(6-8-21)19-13-20-17-31(28(33)34)24-15-25(36-12-4-2-3-11-29)26(37-22-9-10-22)14-23(24)27(32)30(20)16-19/h5-8,14-16,20,22H,2-4,9-13,17H2,1H3,(H,33,34)/t20-/m0/s1.

What are the key properties of (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

(6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 571.47 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-(5-bromopentoxy)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 175605326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).