(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C45H45N5O7 — CID 90435347

About (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90435347) has the molecular formula C45H45N5O7 and a molecular weight of 767.88 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90435347
• Molecular Formula: C45H45N5O7
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.33
• IUPAC Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: CNc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C45H45N5O7/c1-46-32-12-8-28(9-13-32)30-18-33-24-47-38-22-42(40(54-3)20-36(38)44(51)49(33)26-30)56-16-6-5-7-17-57-43-23-39-37(21-41(43)55-4)45(52)50-27-31(19-34(50)25-48-39)29-10-14-35(53-2)15-11-29/h8-15,20-27,33-34,46H,5-7,16-19H2,1-4H3/t33-,34-/m0/s1
• InChIKey: MOVMPZOTBXSHKD-HEVIKAOCSA-N
• XLogP: 8.33
• TPSA: 123.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90435347) is (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CNc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is MOVMPZOTBXSHKD-HEVIKAOCSA-N. The full InChI is InChI=1S/C45H45N5O7/c1-46-32-12-8-28(9-13-32)30-18-33-24-47-38-22-42(40(54-3)20-36(38)44(51)49(33)26-30)56-16-6-5-7-17-57-43-23-39-37(21-41(43)55-4)45(52)50-27-31(19-34(50)25-48-39)29-10-14-35(53-2)15-11-29/h8-15,20-27,33-34,46H,5-7,16-19H2,1-4H3/t33-,34-/m0/s1.

What are the key properties of (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 767.88 g/mol, XLogP of 8.33, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90435347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).