6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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

C79H90ClN5O18S2 — CID 164993854

About 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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

6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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 164993854) has the molecular formula C79H90ClN5O18S2 and a molecular weight of 1497.19 g/mol. Its IUPAC name is 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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: 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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: 164993854
• Molecular Formula: C79H90ClN5O18S2
• Molecular Weight: 1497.19 g/mol
• Exact Mass: 1495.54
• IUPAC Name: 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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.C=CCOC(=O)N1c2cc(OCCCCCC(=O)O)c(OC)cc2C(=O)N2CC=C(c3ccsc3)C[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C46H50ClN3O9S.C33H40N2O9S/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;1-3-14-43-33(39)35-25-20-28(41-15-7-4-5-9-29(36)37)27(40-2)19-24(25)31(38)34-13-11-22(23-12-17-45-21-23)18-26(34)32(35)44-30-10-6-8-16-42-30/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;3,11-12,17,19-21,26,30,32H,1,4-10,13-16,18H2,2H3,(H,36,37)/t31-,37+,42?,45?;26-,30?,32?/m10/s1
• InChIKey: HGMZFYRGHJBJFU-RNIFGCEWSA-N
• XLogP: 15.32
• TPSA: 251.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.19
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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 164993854) is 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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.C=CCOC(=O)N1c2cc(OCCCCCC(=O)O)c(OC)cc2C(=O)N2CC=C(c3ccsc3)C[C@H]2C1OC1CCCCO1.

What is the InChIKey of 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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 HGMZFYRGHJBJFU-RNIFGCEWSA-N. The full InChI is InChI=1S/C46H50ClN3O9S.C33H40N2O9S/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;1-3-14-43-33(39)35-25-20-28(41-15-7-4-5-9-29(36)37)27(40-2)19-24(25)31(38)34-13-11-22(23-12-17-45-21-23)18-26(34)32(35)44-30-10-6-8-16-42-30/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;3,11-12,17,19-21,26,30,32H,1,4-10,13-16,18H2,2H3,(H,36,37)/t31-,37+,42?,45?;26-,30?,32?/m10/s1.

What are the key properties of 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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?

6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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 1497.19 g/mol, XLogP of 15.32, 27 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;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 164993854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).