3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one

C39H43N5O7 — CID 163836780

About 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one

3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 163836780) has the molecular formula C39H43N5O7 and a molecular weight of 693.80 g/mol. Its IUPAC name is 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 163836780
• Molecular Formula: C39H43N5O7
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.32
• IUPAC Name: 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: COc1cc(C(=O)N2Cc3ccccc3CC2N)c(N)cc1OCCCOc1cc2c(cc1OC)C(=O)N1Cc3ccccc3CC1C(O)N2C
• InChI: InChI=1S/C39H43N5O7/c1-42-30-20-35(33(49-3)18-28(30)38(46)43-21-25-11-6-4-9-23(25)15-31(43)39(42)47)51-14-8-13-50-34-19-29(40)27(17-32(34)48-2)37(45)44-22-26-12-7-5-10-24(26)16-36(44)41/h4-7,9-12,17-20,31,36,39,47H,8,13-16,21-22,40-41H2,1-3H3
• InChIKey: OIKXWBVFHFHUNZ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 153.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 163836780) is 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one.

What is the SMILES notation for 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one is COc1cc(C(=O)N2Cc3ccccc3CC2N)c(N)cc1OCCCOc1cc2c(cc1OC)C(=O)N1Cc3ccccc3CC1C(O)N2C.

What is the InChIKey of 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is OIKXWBVFHFHUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O7/c1-42-30-20-35(33(49-3)18-28(30)38(46)43-21-25-11-6-4-9-23(25)15-31(43)39(42)47)51-14-8-13-50-34-19-29(40)27(17-32(34)48-2)37(45)44-22-26-12-7-5-10-24(26)16-36(44)41/h4-7,9-12,17-20,31,36,39,47H,8,13-16,21-22,40-41H2,1-3H3.

What are the key properties of 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one?

3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 693.80 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-amino-4-(3-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]propoxy]-6-hydroxy-2-methoxy-5-methyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 163836780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).