prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C46H50ClN3O9S — CID 164715916

About prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 164715916) has the molecular formula C46H50ClN3O9S and a molecular weight of 856.44 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 164715916
• Molecular Formula: C46H50ClN3O9S
• Molecular Weight: 856.44 g/mol
• Exact Mass: 855.30
• IUPAC Name: prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCCCC(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)c(OC)cc2C(=O)N2CC=C(c3ccsc3)C[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C46H50ClN3O9S/c1-3-18-58-46(54)50-35-25-40(56-19-9-4-5-13-41(52)49-27-31(26-47)43-33-12-7-6-11-32(33)38(51)24-36(43)49)39(55-2)23-34(35)44(53)48-17-15-29(30-16-21-60-28-30)22-37(48)45(50)59-42-14-8-10-20-57-42/h3,6-7,11-12,15-16,21,23-25,28,31,37,42,45,51H,1,4-5,8-10,13-14,17-20,22,26-27H2,2H3/t31-,37+,42?,45?/m1/s1
• InChIKey: DMARYRODOXTWLX-QOLLIPPBSA-N
• XLogP: 9.23
• TPSA: 127.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.44
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 164715916) is prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCCCC(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)c(OC)cc2C(=O)N2CC=C(c3ccsc3)C[C@H]2C1OC1CCCCO1.

What is the InChIKey of prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is DMARYRODOXTWLX-QOLLIPPBSA-N. The full InChI is InChI=1S/C46H50ClN3O9S/c1-3-18-58-46(54)50-35-25-40(56-19-9-4-5-13-41(52)49-27-31(26-47)43-33-12-7-6-11-32(33)38(51)24-36(43)49)39(55-2)23-34(35)44(53)48-17-15-29(30-16-21-60-28-30)22-37(48)45(50)59-42-14-8-10-20-57-42/h3,6-7,11-12,15-16,21,23-25,28,31,37,42,45,51H,1,4-5,8-10,13-14,17-20,22,26-27H2,2H3/t31-,37+,42?,45?/m1/s1.

What are the key properties of prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 856.44 g/mol, XLogP of 9.23, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 164715916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).