prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate

C38H46N4O10 — CID 160757016

About prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate (PubChem CID 160757016) has the molecular formula C38H46N4O10 and a molecular weight of 718.80 g/mol. Its IUPAC name is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate
• PubChem CID: 160757016
• Molecular Formula: C38H46N4O10
• Molecular Weight: 718.80 g/mol
• Exact Mass: 718.32
• IUPAC Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate
• SMILES: C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2C=C(C)C[C@H]2C1O.C=CCOC(=O)Nc1cc(C)c(OC)cc1C(=O)N1C=C(C)C[C@H]1CO
• InChI: InChI=1S/C19H22N2O5.C19H24N2O5/c1-5-6-26-19(24)21-14-8-12(3)16(25-4)9-13(14)17(22)20-10-11(2)7-15(20)18(21)23;1-5-6-26-19(24)20-16-8-13(3)17(25-4)9-15(16)18(23)21-10-12(2)7-14(21)11-22/h5,8-10,15,18,23H,1,6-7H2,2-4H3;5,8-10,14,22H,1,6-7,11H2,2-4H3,(H,20,24)/t15-,18?;14-/m00/s1
• InChIKey: RXOKAPOTZUYHHT-HKDTZZPKSA-N
• XLogP: 5.43
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate?

The IUPAC name of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate (CID 160757016) is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate.

What is the SMILES notation for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate?

The canonical SMILES for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate is C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2C=C(C)C[C@H]2C1O.C=CCOC(=O)Nc1cc(C)c(OC)cc1C(=O)N1C=C(C)C[C@H]1CO.

What is the InChIKey of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate?

The InChIKey is RXOKAPOTZUYHHT-HKDTZZPKSA-N. The full InChI is InChI=1S/C19H22N2O5.C19H24N2O5/c1-5-6-26-19(24)21-14-8-12(3)16(25-4)9-13(14)17(22)20-10-11(2)7-15(20)18(21)23;1-5-6-26-19(24)20-16-8-13(3)17(25-4)9-15(16)18(23)21-10-12(2)7-14(21)11-22/h5,8-10,15,18,23H,1,6-7H2,2-4H3;5,8-10,14,22H,1,6-7,11H2,2-4H3,(H,20,24)/t15-,18?;14-/m00/s1.

What are the key properties of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate?

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate has a molecular weight of 718.80 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate is sourced from PubChem (CID 160757016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).