prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate

C105H118N8O25 — CID 160648716

About prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate

prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate (PubChem CID 160648716) has the molecular formula C105H118N8O25 and a molecular weight of 1892.13 g/mol. Its IUPAC name is prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate
• PubChem CID: 160648716
• Molecular Formula: C105H118N8O25
• Molecular Weight: 1892.13 g/mol
• Exact Mass: 1890.82
• IUPAC Name: prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate
• SMILES: C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2CC=C(c3ccc(OC)cc3)C[C@H]2C1O.C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2[C@H](CO)CC(c3ccc(OC)cc3)=C[C@H]2C1O.C=CCOC(=O)Nc1cc(C)c(OC)cc1C(=O)N1CC=C(c2ccc(OC)cc2)C[C@H]1CO.C=CCOC(=O)Nc1cc(C)c(OC)cc1C(=O)N1CCC(c2ccc(OC)cc2)=C[C@H]1CO
• InChI: InChI=1S/C27H30N2O7.C26H28N2O6.2C26H30N2O6/c1-5-10-36-27(33)29-22-11-16(2)24(35-4)14-21(22)25(31)28-19(15-30)12-18(13-23(28)26(29)32)17-6-8-20(34-3)9-7-17;1-5-12-34-26(31)28-21-13-16(2)23(33-4)15-20(21)24(29)27-11-10-18(14-22(27)25(28)30)17-6-8-19(32-3)9-7-17;2*1-5-12-34-26(31)27-23-13-17(2)24(33-4)15-22(23)25(30)28-11-10-19(14-20(28)16-29)18-6-8-21(32-3)9-7-18/h5-9,11,13-14,19,23,26,30,32H,1,10,12,15H2,2-4H3;5-10,13,15,22,25,30H,1,11-12,14H2,2-4H3;5-9,13-15,20,29H,1,10-12,16H2,2-4H3,(H,27,31);5-10,13,15,20,29H,1,11-12,14,16H2,2-4H3,(H,27,31)/t19-,23-,26?;22-,25?;2*20-/m0000/s1
• InChIKey: RKDCMVIHWYGVKG-MOXCSUSPSA-N
• XLogP: 14.98
• TPSA: 391.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1892.13
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate?

The IUPAC name of prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate (CID 160648716) is prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate.

What is the SMILES notation for prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate?

The canonical SMILES for prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate is C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2CC=C(c3ccc(OC)cc3)C[C@H]2C1O.C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2[C@H](CO)CC(c3ccc(OC)cc3)=C[C@H]2C1O.C=CCOC(=O)Nc1cc(C)c(OC)cc1C(=O)N1CC=C(c2ccc(OC)cc2)C[C@H]1CO.C=CCOC(=O)Nc1cc(C)c(OC)cc1C(=O)N1CCC(c2ccc(OC)cc2)=C[C@H]1CO.

What is the InChIKey of prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate?

The InChIKey is RKDCMVIHWYGVKG-MOXCSUSPSA-N. The full InChI is InChI=1S/C27H30N2O7.C26H28N2O6.2C26H30N2O6/c1-5-10-36-27(33)29-22-11-16(2)24(35-4)14-21(22)25(31)28-19(15-30)12-18(13-23(28)26(29)32)17-6-8-20(34-3)9-7-17;1-5-12-34-26(31)28-21-13-16(2)23(33-4)15-20(21)24(29)27-11-10-18(14-22(27)25(28)30)17-6-8-19(32-3)9-7-17;2*1-5-12-34-26(31)27-23-13-17(2)24(33-4)15-22(23)25(30)28-11-10-19(14-20(28)16-29)18-6-8-21(32-3)9-7-18/h5-9,11,13-14,19,23,26,30,32H,1,10,12,15H2,2-4H3;5-10,13,15,22,25,30H,1,11-12,14H2,2-4H3;5-9,13-15,20,29H,1,10-12,16H2,2-4H3,(H,27,31);5-10,13,15,20,29H,1,11-12,14,16H2,2-4H3,(H,27,31)/t19-,23-,26?;22-,25?;2*20-/m0000/s1.

What are the key properties of prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate?

prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate has a molecular weight of 1892.13 g/mol, XLogP of 14.98, 27 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS,10S)-6-hydroxy-10-(hydroxymethyl)-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-3-methyl-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate;prop-2-enyl N-[2-[(6S)-6-(hydroxymethyl)-4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate is sourced from PubChem (CID 160648716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).