5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide

C60H73Cl3N6O6 — CID 90680829

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NCCCCCCCN(C)CCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c2ccccc2)cc1OC
InChIInChI=1S/C60H73Cl3N6O6/c1-41-56(66-69(50-28-27-47(62)39-49(50)63)57(41)44-23-25-46(61)26-24-44)59(70)64-31-16-9-7-11-18-33-67(2)34-19-12-8-10-17-32-65-60(71)58(43-20-14-13-15-21-43)68-35-30-45-38-54(74-5)55(75-6)40-48(45)51(68)36-42-22-29-52(72-3)53(37-42)73-4/h13-15,20-29,37-40,51,58H,7-12,16-19,30-36H2,1-6H3,(H,64,70)(H,65,71)
InChIKeyXDMSCVOHCXBLDO-UHFFFAOYSA-N
MW1080.64 g/mol
LogP13.10
Rot. Bonds28

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide (PubChem CID 90680829) has the molecular formula C60H73Cl3N6O6 and a molecular weight of 1080.64 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide
PubChem CID90680829
Molecular FormulaC60H73Cl3N6O6
Molecular Weight1080.64 g/mol
Exact Mass1078.47
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NCCCCCCCN(C)CCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c2ccccc2)cc1OC
InChIInChI=1S/C60H73Cl3N6O6/c1-41-56(66-69(50-28-27-47(62)39-49(50)63)57(41)44-23-25-46(61)26-24-44)59(70)64-31-16-9-7-11-18-33-67(2)34-19-12-8-10-17-32-65-60(71)58(43-20-14-13-15-21-43)68-35-30-45-38-54(74-5)55(75-6)40-48(45)51(68)36-42-22-29-52(72-3)53(37-42)73-4/h13-15,20-29,37-40,51,58H,7-12,16-19,30-36H2,1-6H3,(H,64,70)(H,65,71)
InChIKeyXDMSCVOHCXBLDO-UHFFFAOYSA-N
XLogP13.10
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.64
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide (CID 90680829) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NCCCCCCCN(C)CCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c2ccccc2)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide?
The InChIKey is XDMSCVOHCXBLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H73Cl3N6O6/c1-41-56(66-69(50-28-27-47(62)39-49(50)63)57(41)44-23-25-46(61)26-24-44)59(70)64-31-16-9-7-11-18-33-67(2)34-19-12-8-10-17-32-65-60(71)58(43-20-14-13-15-21-43)68-35-30-45-38-54(74-5)55(75-6)40-48(45)51(68)36-42-22-29-52(72-3)53(37-42)73-4/h13-15,20-29,37-40,51,58H,7-12,16-19,30-36H2,1-6H3,(H,64,70)(H,65,71).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 1080.64 g/mol, XLogP of 13.10, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-[7-[[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetyl]amino]heptyl-methylamino]heptyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 90680829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).