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

C60H71Cl3N6O7 — CID 90680833

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

[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate (PubChem CID 90680833) has the molecular formula C60H71Cl3N6O7 and a molecular weight of 1094.62 g/mol. Its IUPAC name is [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate.

Molecular Properties

• Compound Name: [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate
• PubChem CID: 90680833
• Molecular Formula: C60H71Cl3N6O7
• Molecular Weight: 1094.62 g/mol
• Exact Mass: 1092.44
• IUPAC Name: [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate
• SMILES: COc1ccc(CC2c3cc(OC(=O)CCCCCCN(C)CCCCCCCNC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
• InChI: 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)76-55-38-48-45(36-54(55)75-5)29-33-68(40-56(70)65-39-42-18-12-11-13-19-42)51(48)34-43-21-28-52(73-3)53(35-43)74-4/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)
• InChIKey: IZDIEIZEWYLRBW-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 136.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.62
LogP ≤ 5	12.46
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 [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate?

The IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate (CID 90680833) is [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate.

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

The canonical SMILES for [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate is COc1ccc(CC2c3cc(OC(=O)CCCCCCN(C)CCCCCCCNC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC.

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

The InChIKey is IZDIEIZEWYLRBW-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)76-55-38-48-45(36-54(55)75-5)29-33-68(40-56(70)65-39-42-18-12-11-13-19-42)51(48)34-43-21-28-52(73-3)53(35-43)74-4/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 [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate?

[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 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 [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[7-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]heptyl-methylamino]heptanoate is sourced from PubChem (CID 90680833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).