(6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione

C43H45N5O8 — CID 126689889

About (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione

(6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione (PubChem CID 126689889) has the molecular formula C43H45N5O8 and a molecular weight of 759.86 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione
• PubChem CID: 126689889
• Molecular Formula: C43H45N5O8
• Molecular Weight: 759.86 g/mol
• Exact Mass: 759.33
• IUPAC Name: (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4cc(N)ccc4C[C@H]1C(=O)N3C)N(C)C(=O)[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C43H45N5O8/c1-45-32-21-38(36(53-3)19-30(32)40(49)47-23-27-11-7-6-10-25(27)17-34(47)42(45)51)55-14-8-5-9-15-56-39-22-33-31(20-37(39)54-4)41(50)48-24-28-16-29(44)13-12-26(28)18-35(48)43(52)46(33)2/h6-7,10-13,16,19-22,34-35H,5,8-9,14-15,17-18,23-24,44H2,1-4H3/t34-,35-/m0/s1
• InChIKey: QADOEKYVZRXWCY-PXLJZGITSA-N
• XLogP: 5.00
• TPSA: 144.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione?

The IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione (CID 126689889) is (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione.

What is the SMILES notation for (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione?

The canonical SMILES for (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4cc(N)ccc4C[C@H]1C(=O)N3C)N(C)C(=O)[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione?

The InChIKey is QADOEKYVZRXWCY-PXLJZGITSA-N. The full InChI is InChI=1S/C43H45N5O8/c1-45-32-21-38(36(53-3)19-30(32)40(49)47-23-27-11-7-6-10-25(27)17-34(47)42(45)51)55-14-8-5-9-15-56-39-22-33-31(20-37(39)54-4)41(50)48-24-28-16-29(44)13-12-26(28)18-35(48)43(52)46(33)2/h6-7,10-13,16,19-22,34-35H,5,8-9,14-15,17-18,23-24,44H2,1-4H3/t34-,35-/m0/s1.

What are the key properties of (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione?

(6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione has a molecular weight of 759.86 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-10-amino-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione is sourced from PubChem (CID 126689889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).