(6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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

C43H43N5O7 — CID 155379430

About (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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 155379430) has the molecular formula C43H43N5O7 and a molecular weight of 741.84 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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: 155379430
• Molecular Formula: C43H43N5O7
• Molecular Weight: 741.84 g/mol
• Exact Mass: 741.32
• IUPAC Name: (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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/C(=C\C=C(/C)OC)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
• InChI: InChI=1S/C43H43N5O7/c1-6-27(9-8-26(2)51-3)29-16-32-22-45-36-20-40(38(52-4)18-34(36)42(49)47(32)24-29)54-14-7-15-55-41-21-37-35(19-39(41)53-5)43(50)48-25-30(17-33(48)23-46-37)28-10-12-31(44)13-11-28/h6,8-13,18-25,32-33H,1,7,14-17,44H2,2-5H3/b26-8+,27-9+/t32-,33-/m0/s1
• InChIKey: YDIYOFHALNIQEJ-MWTSKZRTSA-N
• XLogP: 7.58
• TPSA: 137.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.84
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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 155379430) is (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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/C(=C\C=C(/C)OC)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.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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 YDIYOFHALNIQEJ-MWTSKZRTSA-N. The full InChI is InChI=1S/C43H43N5O7/c1-6-27(9-8-26(2)51-3)29-16-32-22-45-36-20-40(38(52-4)18-34(36)42(49)47(32)24-29)54-14-7-15-55-41-21-37-35(19-39(41)53-5)43(50)48-25-30(17-33(48)23-46-37)28-10-12-31(44)13-11-28/h6,8-13,18-25,32-33H,1,7,14-17,44H2,2-5H3/b26-8+,27-9+/t32-,33-/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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 741.84 g/mol, XLogP of 7.58, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-2-methoxy-8-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-11-oxo-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 155379430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).