(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C38H48N4O9S — CID 163884981

About (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 163884981) has the molecular formula C38H48N4O9S and a molecular weight of 736.89 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 163884981
• Molecular Formula: C38H48N4O9S
• Molecular Weight: 736.89 g/mol
• Exact Mass: 736.31
• IUPAC Name: (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(O)OCC(C)SC(C)C)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C38H48N4O9S/c1-21(2)52-24(5)20-51-38(46)42-29-16-34(32(48-7)14-27(29)36(44)41-19-23(4)12-30(41)37(42)45)50-10-8-9-49-33-15-28-26(13-31(33)47-6)35(43)40-18-22(3)11-25(40)17-39-28/h13-17,21,24-25,30,37-38,45-46H,3-4,8-12,18-20H2,1-2,5-7H3/t24?,25-,30-,37?,38?/m0/s1
• InChIKey: PWOICBCULVNCMQ-KTJHVMFZSA-N
• XLogP: 4.77
• TPSA: 142.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 163884981) is (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(O)OCC(C)SC(C)C)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is PWOICBCULVNCMQ-KTJHVMFZSA-N. The full InChI is InChI=1S/C38H48N4O9S/c1-21(2)52-24(5)20-51-38(46)42-29-16-34(32(48-7)14-27(29)36(44)41-19-23(4)12-30(41)37(42)45)50-10-8-9-49-33-15-28-26(13-31(33)47-6)35(43)40-18-22(3)11-25(40)17-39-28/h13-17,21,24-25,30,37-38,45-46H,3-4,8-12,18-20H2,1-2,5-7H3/t24?,25-,30-,37?,38?/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 736.89 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-5-[hydroxy(2-propan-2-ylsulfanylpropoxy)methyl]-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 163884981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).