1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H23ClN2O2 — CID 46095662

IUPAC1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3ccccc3C2c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C24H23ClN2O2/c1-16-15-20(29-2)11-12-22(16)26-24(28)27-14-13-17-5-3-4-6-21(17)23(27)18-7-9-19(25)10-8-18/h3-12,15,23H,13-14H2,1-2H3,(H,26,28)
InChIKeyQVEIOPZJFCGRLM-UHFFFAOYSA-N
MW406.91 g/mol
LogP5.84
Rot. Bonds3

About 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 46095662) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID46095662
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3ccccc3C2c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C24H23ClN2O2/c1-16-15-20(29-2)11-12-22(16)26-24(28)27-14-13-17-5-3-4-6-21(17)23(27)18-7-9-19(25)10-8-18/h3-12,15,23H,13-14H2,1-2H3,(H,26,28)
InChIKeyQVEIOPZJFCGRLM-UHFFFAOYSA-N
XLogP5.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 46095662) is 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(NC(=O)N2CCc3ccccc3C2c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QVEIOPZJFCGRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-16-15-20(29-2)11-12-22(16)26-24(28)27-14-13-17-5-3-4-6-21(17)23(27)18-7-9-19(25)10-8-18/h3-12,15,23H,13-14H2,1-2H3,(H,26,28).
What are the key properties of 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 406.91 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 46095662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).