prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate

C58H58N4O12 — CID 158697367

About prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate (PubChem CID 158697367) has the molecular formula C58H58N4O12 and a molecular weight of 1003.12 g/mol. Its IUPAC name is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
• PubChem CID: 158697367
• Molecular Formula: C58H58N4O12
• Molecular Weight: 1003.12 g/mol
• Exact Mass: 1002.41
• IUPAC Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
• SMILES: C=CCOC(=O)N1c2cc(OCc3ccccc3)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)Nc1cc(OCc2ccccc2)c(OC)cc1C(=O)N1Cc2ccccc2C[C@H]1CO
• InChI: InChI=1S/C29H28N2O6.C29H30N2O6/c1-3-13-36-29(34)31-23-16-26(37-18-19-9-5-4-6-10-19)25(35-2)15-22(23)27(32)30-17-21-12-8-7-11-20(21)14-24(30)28(31)33;1-3-13-36-29(34)30-25-16-27(37-19-20-9-5-4-6-10-20)26(35-2)15-24(25)28(33)31-17-22-12-8-7-11-21(22)14-23(31)18-32/h3-12,15-16,24,28,33H,1,13-14,17-18H2,2H3;3-12,15-16,23,32H,1,13-14,17-19H2,2H3,(H,30,34)/t24-,28?;23-/m00/s1
• InChIKey: IHCQZWMSAXFALL-YWPNOQKNSA-N
• XLogP: 8.87
• TPSA: 185.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.12
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate?

The IUPAC name of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate (CID 158697367) is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate.

What is the SMILES notation for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate?

The canonical SMILES for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate is C=CCOC(=O)N1c2cc(OCc3ccccc3)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)Nc1cc(OCc2ccccc2)c(OC)cc1C(=O)N1Cc2ccccc2C[C@H]1CO.

What is the InChIKey of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate?

The InChIKey is IHCQZWMSAXFALL-YWPNOQKNSA-N. The full InChI is InChI=1S/C29H28N2O6.C29H30N2O6/c1-3-13-36-29(34)31-23-16-26(37-18-19-9-5-4-6-10-19)25(35-2)15-22(23)27(32)30-17-21-12-8-7-11-20(21)14-24(30)28(31)33;1-3-13-36-29(34)30-25-16-27(37-19-20-9-5-4-6-10-20)26(35-2)15-24(25)28(33)31-17-22-12-8-7-11-21(22)14-23(31)18-32/h3-12,15-16,24,28,33H,1,13-14,17-18H2,2H3;3-12,15-16,23,32H,1,13-14,17-19H2,2H3,(H,30,34)/t24-,28?;23-/m00/s1.

What are the key properties of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate?

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate has a molecular weight of 1003.12 g/mol, XLogP of 8.87, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate is sourced from PubChem (CID 158697367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).