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

C60H71Cl3N6O7 — CID 90680834

IUPAC[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC(=O)CCCCCCN(C)CCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C60H71Cl3N6O7/c1-41-58(66-69(50-27-26-47(62)37-49(50)63)59(41)44-22-24-46(61)25-23-44)60(72)64-30-15-8-6-9-16-31-67(2)32-17-10-7-14-20-57(71)76-52-28-21-43(35-53(52)73-3)34-51-48-38-55(75-5)54(74-4)36-45(48)29-33-68(51)40-56(70)65-39-42-18-12-11-13-19-42/h11-13,18-19,21-28,35-38,51H,6-10,14-17,20,29-34,39-40H2,1-5H3,(H,64,72)(H,65,70)
InChIKeyLBCLCIIZEHVXPO-UHFFFAOYSA-N
MW1094.62 g/mol
LogP12.46
Rot. Bonds28

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

[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate (PubChem CID 90680834) has the molecular formula C60H71Cl3N6O7 and a molecular weight of 1094.62 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-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-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-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate
PubChem CID90680834
Molecular FormulaC60H71Cl3N6O7
Molecular Weight1094.62 g/mol
Exact Mass1092.44
IUPAC Name[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC(=O)CCCCCCN(C)CCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C60H71Cl3N6O7/c1-41-58(66-69(50-27-26-47(62)37-49(50)63)59(41)44-22-24-46(61)25-23-44)60(72)64-30-15-8-6-9-16-31-67(2)32-17-10-7-14-20-57(71)76-52-28-21-43(35-53(52)73-3)34-51-48-38-55(75-5)54(74-4)36-45(48)29-33-68(51)40-56(70)65-39-42-18-12-11-13-19-42/h11-13,18-19,21-28,35-38,51H,6-10,14-17,20,29-34,39-40H2,1-5H3,(H,64,72)(H,65,70)
InChIKeyLBCLCIIZEHVXPO-UHFFFAOYSA-N
XLogP12.46
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.62
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-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-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate (CID 90680834) is [4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-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-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-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-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate is COc1cc2c(cc1OC)C(Cc1ccc(OC(=O)CCCCCCN(C)CCCCCCCNC(=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-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate?
The InChIKey is LBCLCIIZEHVXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71Cl3N6O7/c1-41-58(66-69(50-27-26-47(62)37-49(50)63)59(41)44-22-24-46(61)25-23-44)60(72)64-30-15-8-6-9-16-31-67(2)32-17-10-7-14-20-57(71)76-52-28-21-43(35-53(52)73-3)34-51-48-38-55(75-5)54(74-4)36-45(48)29-33-68(51)40-56(70)65-39-42-18-12-11-13-19-42/h11-13,18-19,21-28,35-38,51H,6-10,14-17,20,29-34,39-40H2,1-5H3,(H,64,72)(H,65,70).
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-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate?
[4-[[2-[2-(benzylamino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate has a molecular weight of 1094.62 g/mol, XLogP of 12.46, 28 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-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate is sourced from PubChem (CID 90680834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).