prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate

C54H54N4O14 — CID 160881399

About prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 160881399) has the molecular formula C54H54N4O14 and a molecular weight of 983.04 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 160881399
• Molecular Formula: C54H54N4O14
• Molecular Weight: 983.04 g/mol
• Exact Mass: 982.36
• IUPAC Name: prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)OC)c3)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O
• InChI: InChI=1S/C32H32N2O8.C22H22N2O6/c1-4-12-41-32(38)34-25-17-28(42-19-21-9-7-8-20(13-21)14-29(35)40-3)27(39-2)16-24(25)30(36)33-18-23-11-6-5-10-22(23)15-26(33)31(34)37;1-3-8-30-22(28)24-16-11-18(25)19(29-2)10-15(16)20(26)23-12-14-7-5-4-6-13(14)9-17(23)21(24)27/h4-11,13,16-17,26,31,37H,1,12,14-15,18-19H2,2-3H3;3-7,10-11,17,21,25,27H,1,8-9,12H2,2H3/t26-,31?;17-,21?/m00/s1
• InChIKey: SNBPLXQLGMKQDB-JADDJMAISA-N
• XLogP: 6.45
• TPSA: 214.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.04
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate (CID 160881399) is prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)OC)c3)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.

What is the InChIKey of prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is SNBPLXQLGMKQDB-JADDJMAISA-N. The full InChI is InChI=1S/C32H32N2O8.C22H22N2O6/c1-4-12-41-32(38)34-25-17-28(42-19-21-9-7-8-20(13-21)14-29(35)40-3)27(39-2)16-24(25)30(36)33-18-23-11-6-5-10-22(23)15-26(33)31(34)37;1-3-8-30-22(28)24-16-11-18(25)19(29-2)10-15(16)20(26)23-12-14-7-5-4-6-13(14)9-17(23)21(24)27/h4-11,13,16-17,26,31,37H,1,12,14-15,18-19H2,2-3H3;3-7,10-11,17,21,25,27H,1,8-9,12H2,2H3/t26-,31?;17-,21?/m00/s1.

What are the key properties of prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 983.04 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 160881399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).