(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C43H43N5O6 — CID 126689843

About (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 126689843) has the molecular formula C43H43N5O6 and a molecular weight of 725.85 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 126689843
• Molecular Formula: C43H43N5O6
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.32
• IUPAC Name: (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(NC(C)C)cc3)=CN1C2=O
• InChI: InChI=1S/C43H43N5O6/c1-26(2)46-31-12-10-27(11-13-31)30-17-33-23-45-37-21-41(39(52-4)19-35(37)43(50)48(33)25-30)54-15-7-14-53-40-20-36-34(18-38(40)51-3)42(49)47-24-29-9-6-5-8-28(29)16-32(47)22-44-36/h5-6,8-13,18-23,25-26,32-33,46H,7,14-17,24H2,1-4H3/t32-,33-/m0/s1
• InChIKey: QDAQKYRCTKCEAU-LQJZCPKCSA-N
• XLogP: 7.63
• TPSA: 114.29 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	725.85
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'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 126689843) is (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(NC(C)C)cc3)=CN1C2=O.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is QDAQKYRCTKCEAU-LQJZCPKCSA-N. The full InChI is InChI=1S/C43H43N5O6/c1-26(2)46-31-12-10-27(11-13-31)30-17-33-23-45-37-21-41(39(52-4)19-35(37)43(50)48(33)25-30)54-15-7-14-53-40-20-36-34(18-38(40)51-3)42(49)47-24-29-9-6-5-8-28(29)16-32(47)22-44-36/h5-6,8-13,18-23,25-26,32-33,46H,7,14-17,24H2,1-4H3/t32-,33-/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 725.85 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-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 126689843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).