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

C67H85Cl3N6O10 — CID 90680837

IUPAC[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate
SMILESCOc1ccc(CC2c3cc(OC(=O)CCCCCCN(C)CCCCOCCCCOCCCCOCCNC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C67H85Cl3N6O10/c1-48-65(73-76(57-28-27-54(69)44-56(57)70)66(48)51-23-25-53(68)26-24-51)67(79)71-31-40-85-39-18-17-38-84-37-16-15-36-83-35-14-13-33-74(2)32-12-7-6-11-21-64(78)86-62-45-55-52(43-61(62)82-5)30-34-75(47-63(77)72-46-49-19-9-8-10-20-49)58(55)41-50-22-29-59(80-3)60(42-50)81-4/h8-10,19-20,22-29,42-45,58H,6-7,11-18,21,30-41,46-47H2,1-5H3,(H,71,79)(H,72,77)
InChIKeySGMKWJIZXOVWQG-UHFFFAOYSA-N
MW1240.81 g/mol
LogP12.90
Rot. Bonds38

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

[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate (PubChem CID 90680837) has the molecular formula C67H85Cl3N6O10 and a molecular weight of 1240.81 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-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-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-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate
PubChem CID90680837
Molecular FormulaC67H85Cl3N6O10
Molecular Weight1240.81 g/mol
Exact Mass1238.54
IUPAC Name[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate
SMILESCOc1ccc(CC2c3cc(OC(=O)CCCCCCN(C)CCCCOCCCCOCCCCOCCNC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C67H85Cl3N6O10/c1-48-65(73-76(57-28-27-54(69)44-56(57)70)66(48)51-23-25-53(68)26-24-51)67(79)71-31-40-85-39-18-17-38-84-37-16-15-36-83-35-14-13-33-74(2)32-12-7-6-11-21-64(78)86-62-45-55-52(43-61(62)82-5)30-34-75(47-63(77)72-46-49-19-9-8-10-20-49)58(55)41-50-22-29-59(80-3)60(42-50)81-4/h8-10,19-20,22-29,42-45,58H,6-7,11-18,21,30-41,46-47H2,1-5H3,(H,71,79)(H,72,77)
InChIKeySGMKWJIZXOVWQG-UHFFFAOYSA-N
XLogP12.90
TPSA164.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.81
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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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-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-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-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate (CID 90680837) is [2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-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-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-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-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate is COc1ccc(CC2c3cc(OC(=O)CCCCCCN(C)CCCCOCCCCOCCCCOCCNC(=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-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate?
The InChIKey is SGMKWJIZXOVWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H85Cl3N6O10/c1-48-65(73-76(57-28-27-54(69)44-56(57)70)66(48)51-23-25-53(68)26-24-51)67(79)71-31-40-85-39-18-17-38-84-37-16-15-36-83-35-14-13-33-74(2)32-12-7-6-11-21-64(78)86-62-45-55-52(43-61(62)82-5)30-34-75(47-63(77)72-46-49-19-9-8-10-20-49)58(55)41-50-22-29-59(80-3)60(42-50)81-4/h8-10,19-20,22-29,42-45,58H,6-7,11-18,21,30-41,46-47H2,1-5H3,(H,71,79)(H,72,77).
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-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate?
[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] 7-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate has a molecular weight of 1240.81 g/mol, XLogP of 12.90, 38 rotatable bonds, 2 hydrogen bond donors, and 14 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-[4-[4-[4-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethoxy]butoxy]butoxy]butyl-methylamino]heptanoate is sourced from PubChem (CID 90680837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).