[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate

C63H77Cl3N6O7 — CID 90680835

About [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate

[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate (PubChem CID 90680835) has the molecular formula C63H77Cl3N6O7 and a molecular weight of 1136.70 g/mol. Its IUPAC name is [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate.

Molecular Properties

• Compound Name: [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate
• PubChem CID: 90680835
• Molecular Formula: C63H77Cl3N6O7
• Molecular Weight: 1136.70 g/mol
• Exact Mass: 1134.49
• IUPAC Name: [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate
• SMILES: COc1cc2c(cc1OC)C(Cc1ccc(OC(=O)CCCCCCN(C)CCCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2
• InChI: InChI=1S/C63H77Cl3N6O7/c1-44-61(69-72(53-30-29-50(65)40-52(53)66)62(44)47-25-27-49(64)28-26-47)63(75)67-33-18-11-8-6-7-9-12-19-34-70(2)35-20-13-10-17-23-60(74)79-55-31-24-46(38-56(55)76-3)37-54-51-41-58(78-5)57(77-4)39-48(51)32-36-71(54)43-59(73)68-42-45-21-15-14-16-22-45/h14-16,21-22,24-31,38-41,54H,6-13,17-20,23,32-37,42-43H2,1-5H3,(H,67,75)(H,68,73)
• InChIKey: NKRODJRYGAUXDQ-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 136.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.70
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate?

The IUPAC name of [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate (CID 90680835) is [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate.

What is the SMILES notation for [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate?

The canonical SMILES for [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate is COc1cc2c(cc1OC)C(Cc1ccc(OC(=O)CCCCCCN(C)CCCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2.

What is the InChIKey of [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate?

The InChIKey is NKRODJRYGAUXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77Cl3N6O7/c1-44-61(69-72(53-30-29-50(65)40-52(53)66)62(44)47-25-27-49(64)28-26-47)63(75)67-33-18-11-8-6-7-9-12-19-34-70(2)35-20-13-10-17-23-60(74)79-55-31-24-46(38-56(55)76-3)37-54-51-41-58(78-5)57(77-4)39-48(51)32-36-71(54)43-59(73)68-42-45-21-15-14-16-22-45/h14-16,21-22,24-31,38-41,54H,6-13,17-20,23,32-37,42-43H2,1-5H3,(H,67,75)(H,68,73).

What are the key properties of [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate?

[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate has a molecular weight of 1136.70 g/mol, XLogP of 13.63, 31 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[10-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]decyl-methylamino]heptanoate is sourced from PubChem (CID 90680835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).