(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C45H45N5O4 — CID 159473806

About (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 159473806) has the molecular formula C45H45N5O4 and a molecular weight of 719.89 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 159473806
• Molecular Formula: C45H45N5O4
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.35
• IUPAC Name: (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: Cc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5C)C(=O)N5C=C(c7ccc(NC(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C45H45N5O4/c1-27(2)48-35-13-11-32(12-14-35)34-20-37-24-47-41-22-43(30(5)18-39(41)45(52)50(37)26-34)54-16-6-15-53-42-21-40-38(17-29(42)4)44(51)49-25-33(19-36(49)23-46-40)31-9-7-28(3)8-10-31/h7-14,17-18,21-27,36-37,48H,6,15-16,19-20H2,1-5H3/t36-,37-/m0/s1
• InChIKey: ZOOULYMXVWKRCO-BCRBLDSWSA-N
• XLogP: 9.22
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 159473806) is (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5C)C(=O)N5C=C(c7ccc(NC(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is ZOOULYMXVWKRCO-BCRBLDSWSA-N. The full InChI is InChI=1S/C45H45N5O4/c1-27(2)48-35-13-11-32(12-14-35)34-20-37-24-47-41-22-43(30(5)18-39(41)45(52)50(37)26-34)54-16-6-15-53-42-21-40-38(17-29(42)4)44(51)49-25-33(19-36(49)23-46-40)31-9-7-28(3)8-10-31/h7-14,17-18,21-27,36-37,48H,6,15-16,19-20H2,1-5H3/t36-,37-/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 719.89 g/mol, XLogP of 9.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 159473806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).