8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C40H42N4O6 — CID 135270511

About 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 135270511) has the molecular formula C40H42N4O6 and a molecular weight of 674.80 g/mol. Its IUPAC name is 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 135270511
• Molecular Formula: C40H42N4O6
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.31
• IUPAC Name: 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=CC1CC(C2CC2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc3c(cc2OC)C(=O)N2C=C(c4ccc(N)cc4)CC2C=N3)cc1C
• InChI: InChI=1S/C40H42N4O6/c1-5-30-16-27(25-7-8-25)22-43(30)39(45)32-18-35(47-3)37(15-24(32)2)49-13-6-14-50-38-20-34-33(19-36(38)48-4)40(46)44-23-28(17-31(44)21-42-34)26-9-11-29(41)12-10-26/h5,9-12,15,18-23,25,30-31H,1,6-8,13-14,16-17,41H2,2-4H3
• InChIKey: XTWDEFDXTRKKGP-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 115.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 135270511) is 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=CC1CC(C2CC2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc3c(cc2OC)C(=O)N2C=C(c4ccc(N)cc4)CC2C=N3)cc1C.

What is the InChIKey of 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is XTWDEFDXTRKKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O6/c1-5-30-16-27(25-7-8-25)22-43(30)39(45)32-18-35(47-3)37(15-24(32)2)49-13-6-14-50-38-20-34-33(19-36(38)48-4)40(46)44-23-28(17-31(44)21-42-34)26-9-11-29(41)12-10-26/h5,9-12,15,18-23,25,30-31H,1,6-8,13-14,16-17,41H2,2-4H3.

What are the key properties of 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 674.80 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-aminophenyl)-3-[3-[4-(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrole-1-carbonyl)-2-methoxy-5-methylphenoxy]propoxy]-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 135270511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).