prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C104H108Cl2N8O20 — CID 161357547

About prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 161357547) has the molecular formula C104H108Cl2N8O20 and a molecular weight of 1860.95 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 161357547
• Molecular Formula: C104H108Cl2N8O20
• Molecular Weight: 1860.95 g/mol
• Exact Mass: 1858.71
• IUPAC Name: prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)N4C[C@@H](CCl)c5c4cc(OCc4ccc(N)cc4)c4ccccc54)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)N4C[C@@H](CCl)c5c4cc(OCc4ccc([N+](=O)[O-])cc4)c4ccccc54)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C52H53ClN4O11.C52H55ClN4O9/c1-3-22-65-52(60)56-42-27-46(45(63-2)26-40(42)50(59)54-21-8-6-15-41(54)51(56)68-48-16-7-9-23-64-48)67-32-35-12-10-11-34(24-35)25-47(58)55-30-36(29-53)49-39-14-5-4-13-38(39)44(28-43(49)55)66-31-33-17-19-37(20-18-33)57(61)62;1-3-22-63-52(60)57-42-27-46(45(61-2)26-40(42)50(59)55-21-8-6-15-41(55)51(57)66-48-16-7-9-23-62-48)65-32-35-12-10-11-34(24-35)25-47(58)56-30-36(29-53)49-39-14-5-4-13-38(39)44(28-43(49)56)64-31-33-17-19-37(54)20-18-33/h3-5,10-14,17-20,24,26-28,36,41,48,51H,1,6-9,15-16,21-23,25,29-32H2,2H3;3-5,10-14,17-20,24,26-28,36,41,48,51H,1,6-9,15-16,21-23,25,29-32,54H2,2H3/t2*36-,41+,48?,51?/m11/s1
• InChIKey: VOSWMRNYIPRAER-FGNCBBTISA-N
• XLogP: 19.34
• TPSA: 301.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.95
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 161357547) is prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)N4C[C@@H](CCl)c5c4cc(OCc4ccc(N)cc4)c4ccccc54)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)N4C[C@@H](CCl)c5c4cc(OCc4ccc([N+](=O)[O-])cc4)c4ccccc54)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is VOSWMRNYIPRAER-FGNCBBTISA-N. The full InChI is InChI=1S/C52H53ClN4O11.C52H55ClN4O9/c1-3-22-65-52(60)56-42-27-46(45(63-2)26-40(42)50(59)54-21-8-6-15-41(54)51(56)68-48-16-7-9-23-64-48)67-32-35-12-10-11-34(24-35)25-47(58)55-30-36(29-53)49-39-14-5-4-13-38(39)44(28-43(49)55)66-31-33-17-19-37(20-18-33)57(61)62;1-3-22-63-52(60)57-42-27-46(45(61-2)26-40(42)50(59)55-21-8-6-15-41(55)51(57)66-48-16-7-9-23-62-48)65-32-35-12-10-11-34(24-35)25-47(58)56-30-36(29-53)49-39-14-5-4-13-38(39)44(28-43(49)56)64-31-33-17-19-37(54)20-18-33/h3-5,10-14,17-20,24,26-28,36,41,48,51H,1,6-9,15-16,21-23,25,29-32H2,2H3;3-5,10-14,17-20,24,26-28,36,41,48,51H,1,6-9,15-16,21-23,25,29-32,54H2,2H3/t2*36-,41+,48?,51?/m11/s1.

What are the key properties of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1860.95 g/mol, XLogP of 19.34, 29 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[[3-[2-[(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[(4-nitrophenyl)methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 161357547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).