N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C60H71Cl3N6O10 — CID 90680838

About N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 90680838) has the molecular formula C60H71Cl3N6O10 and a molecular weight of 1142.62 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 90680838
• Molecular Formula: C60H71Cl3N6O10
• Molecular Weight: 1142.62 g/mol
• Exact Mass: 1140.43
• IUPAC Name: N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• SMILES: COc1ccc(CC2c3cc(OCCCCCCC(=O)NCCOCCOCCOCCNC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
• InChI: InChI=1S/C60H71Cl3N6O10/c1-41-58(67-69(50-21-20-47(62)37-49(50)63)59(41)44-16-18-46(61)19-17-44)60(72)65-25-29-77-31-33-78-32-30-76-28-24-64-56(70)14-10-5-6-11-27-79-55-38-48-45(36-54(55)75-4)23-26-68(40-57(71)66-39-42-12-8-7-9-13-42)51(48)34-43-15-22-52(73-2)53(35-43)74-3/h7-9,12-13,15-22,35-38,51H,5-6,10-11,14,23-34,39-40H2,1-4H3,(H,64,70)(H,65,72)(H,66,71)
• InChIKey: JTPYSHNUYUNHSG-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 172.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.62
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 90680838) is N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is COc1ccc(CC2c3cc(OCCCCCCC(=O)NCCOCCOCCOCCNC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC.

What is the InChIKey of N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is JTPYSHNUYUNHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71Cl3N6O10/c1-41-58(67-69(50-21-20-47(62)37-49(50)63)59(41)44-16-18-46(61)19-17-44)60(72)65-25-29-77-31-33-78-32-30-76-28-24-64-56(70)14-10-5-6-11-27-79-55-38-48-45(36-54(55)75-4)23-26-68(40-57(71)66-39-42-12-8-7-9-13-42)51(48)34-43-15-22-52(73-2)53(35-43)74-3/h7-9,12-13,15-22,35-38,51H,5-6,10-11,14,23-34,39-40H2,1-4H3,(H,64,70)(H,65,72)(H,66,71).

What are the key properties of N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 1142.62 g/mol, XLogP of 10.22, 32 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]oxy]heptanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 90680838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).