[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate

C65H81Cl3N6O7 — CID 90680836

About [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate

[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate (PubChem CID 90680836) has the molecular formula C65H81Cl3N6O7 and a molecular weight of 1164.76 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-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-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-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate
• PubChem CID: 90680836
• Molecular Formula: C65H81Cl3N6O7
• Molecular Weight: 1164.76 g/mol
• Exact Mass: 1162.52
• IUPAC Name: [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate
• SMILES: COc1cc2c(cc1OC)C(Cc1ccc(OC(=O)CCCCCCN(C)CCCCCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2
• InChI: InChI=1S/C65H81Cl3N6O7/c1-46-63(71-74(55-32-31-52(67)42-54(55)68)64(46)49-27-29-51(66)30-28-49)65(77)69-35-20-13-10-8-6-7-9-11-14-21-36-72(2)37-22-15-12-19-25-62(76)81-57-33-26-48(40-58(57)78-3)39-56-53-43-60(80-5)59(79-4)41-50(53)34-38-73(56)45-61(75)70-44-47-23-17-16-18-24-47/h16-18,23-24,26-33,40-43,56H,6-15,19-22,25,34-39,44-45H2,1-5H3,(H,69,77)(H,70,75)
• InChIKey: LULKTONQSBYUON-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 136.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.76
LogP ≤ 5	14.41
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-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-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-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate (CID 90680836) is [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-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-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-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-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate is COc1cc2c(cc1OC)C(Cc1ccc(OC(=O)CCCCCCN(C)CCCCCCCCCCCCNC(=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-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate?

The InChIKey is LULKTONQSBYUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H81Cl3N6O7/c1-46-63(71-74(55-32-31-52(67)42-54(55)68)64(46)49-27-29-51(66)30-28-49)65(77)69-35-20-13-10-8-6-7-9-11-14-21-36-72(2)37-22-15-12-19-25-62(76)81-57-33-26-48(40-58(57)78-3)39-56-53-43-60(80-5)59(79-4)41-50(53)34-38-73(56)45-61(75)70-44-47-23-17-16-18-24-47/h16-18,23-24,26-33,40-43,56H,6-15,19-22,25,34-39,44-45H2,1-5H3,(H,69,77)(H,70,75).

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-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate?

[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate has a molecular weight of 1164.76 g/mol, XLogP of 14.41, 33 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-[12-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]dodecyl-methylamino]heptanoate is sourced from PubChem (CID 90680836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).