(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C66H72N6O13 — CID 159689140

About (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 159689140) has the molecular formula C66H72N6O13 and a molecular weight of 1157.33 g/mol. Its IUPAC name is (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 159689140
• Molecular Formula: C66H72N6O13
• Molecular Weight: 1157.33 g/mol
• Exact Mass: 1156.52
• IUPAC Name: (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1ccc2c(c1)C(=O)N1CCC[C@H]1[C@H](O)N2C(=O)OCc1ccc(C)cc1.Cc1ccc(COC(=O)N2c3ccc(C)cc3C(=O)N3CCC[C@H]3[C@@H]2O)cc1.Cc1ccc(COC(=O)N2c3cccc(C)c3C(=O)N3CCC[C@H]3[C@@H]2O)cc1
• InChI: InChI=1S/C22H24N2O5.2C22H24N2O4/c1-14-5-7-15(8-6-14)13-29-22(27)24-18-10-9-16(28-2)12-17(18)20(25)23-11-3-4-19(23)21(24)26;1-14-8-10-16(11-9-14)13-28-22(27)24-17-6-3-5-15(2)19(17)21(26)23-12-4-7-18(23)20(24)25;1-14-5-8-16(9-6-14)13-28-22(27)24-18-10-7-15(2)12-17(18)20(25)23-11-3-4-19(23)21(24)26/h5-10,12,19,21,26H,3-4,11,13H2,1-2H3;3,5-6,8-11,18,20,25H,4,7,12-13H2,1-2H3;5-10,12,19,21,26H,3-4,11,13H2,1-2H3/t19-,21-;18-,20-;19-,21-/m000/s1
• InChIKey: MWEMFMMIBQZGDF-SQOJHTFQSA-N
• XLogP: 9.85
• TPSA: 219.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.33
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 159689140) is (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1ccc2c(c1)C(=O)N1CCC[C@H]1[C@H](O)N2C(=O)OCc1ccc(C)cc1.Cc1ccc(COC(=O)N2c3ccc(C)cc3C(=O)N3CCC[C@H]3[C@@H]2O)cc1.Cc1ccc(COC(=O)N2c3cccc(C)c3C(=O)N3CCC[C@H]3[C@@H]2O)cc1.

What is the InChIKey of (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is MWEMFMMIBQZGDF-SQOJHTFQSA-N. The full InChI is InChI=1S/C22H24N2O5.2C22H24N2O4/c1-14-5-7-15(8-6-14)13-29-22(27)24-18-10-9-16(28-2)12-17(18)20(25)23-11-3-4-19(23)21(24)26;1-14-8-10-16(11-9-14)13-28-22(27)24-17-6-3-5-15(2)19(17)21(26)23-12-4-7-18(23)20(24)25;1-14-5-8-16(9-6-14)13-28-22(27)24-18-10-7-15(2)12-17(18)20(25)23-11-3-4-19(23)21(24)26/h5-10,12,19,21,26H,3-4,11,13H2,1-2H3;3,5-6,8-11,18,20,25H,4,7,12-13H2,1-2H3;5-10,12,19,21,26H,3-4,11,13H2,1-2H3/t19-,21-;18-,20-;19-,21-/m000/s1.

What are the key properties of (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1157.33 g/mol, XLogP of 9.85, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-1-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;(4-methylphenyl)methyl (6S,6aS)-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 159689140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).