(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C43H39N5O6 — CID 67452176

About (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 67452176) has the molecular formula C43H39N5O6 and a molecular weight of 721.81 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 67452176
• Molecular Formula: C43H39N5O6
• Molecular Weight: 721.81 g/mol
• Exact Mass: 721.29
• IUPAC Name: (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C(C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(N)cc6)C[C@H]4C=N5)cc3N=C[C@@H]2C1)c1ccccc1
• InChI: InChI=1S/C43H39N5O6/c1-26(27-8-5-4-6-9-27)29-16-32-22-45-36-20-40(38(51-2)18-34(36)42(49)47(32)24-29)53-14-7-15-54-41-21-37-35(19-39(41)52-3)43(50)48-25-30(17-33(48)23-46-37)28-10-12-31(44)13-11-28/h4-6,8-13,18-25,32-33H,1,7,14-17,44H2,2-3H3/t32-,33-/m0/s1
• InChIKey: XIALZSZKCWIMAU-LQJZCPKCSA-N
• XLogP: 7.63
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.81
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 67452176) is (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C(C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(N)cc6)C[C@H]4C=N5)cc3N=C[C@@H]2C1)c1ccccc1.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is XIALZSZKCWIMAU-LQJZCPKCSA-N. The full InChI is InChI=1S/C43H39N5O6/c1-26(27-8-5-4-6-9-27)29-16-32-22-45-36-20-40(38(51-2)18-34(36)42(49)47(32)24-29)53-14-7-15-54-41-21-37-35(19-39(41)52-3)43(50)48-25-30(17-33(48)23-46-37)28-10-12-31(44)13-11-28/h4-6,8-13,18-25,32-33H,1,7,14-17,44H2,2-3H3/t32-,33-/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 721.81 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-(1-phenylethenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 67452176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).