(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C41H42N4O6 — CID 121478531

About (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 121478531) has the molecular formula C41H42N4O6 and a molecular weight of 686.81 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 121478531
• Molecular Formula: C41H42N4O6
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.31
• IUPAC Name: (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1CN3)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C41H42N4O6/c1-48-36-18-32-34(42-22-30-16-26-10-4-6-12-28(26)24-44(30)40(32)46)20-38(36)50-14-8-3-9-15-51-39-21-35-33(19-37(39)49-2)41(47)45-25-29-13-7-5-11-27(29)17-31(45)23-43-35/h4-7,10-13,18-22,30-31,43H,3,8-9,14-17,23-25H2,1-2H3/t30-,31-/m0/s1
• InChIKey: SGHZZEWIUMDZRG-CONSDPRKSA-N
• XLogP: 6.61
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 121478531) is (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

What is the SMILES notation for (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1CN3)N=C[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is SGHZZEWIUMDZRG-CONSDPRKSA-N. The full InChI is InChI=1S/C41H42N4O6/c1-48-36-18-32-34(42-22-30-16-26-10-4-6-12-28(26)24-44(30)40(32)46)20-38(36)50-14-8-3-9-15-51-39-21-35-33(19-37(39)49-2)41(47)45-25-29-13-7-5-11-27(29)17-31(45)23-43-35/h4-7,10-13,18-22,30-31,43H,3,8-9,14-17,23-25H2,1-2H3/t30-,31-/m0/s1.

What are the key properties of (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 686.81 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 121478531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).