N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

C22H26N2O2 — CID 53147588

IUPACN-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(C)c(C)c1
InChIInChI=1S/C22H26N2O2/c1-4-11-24-20(25)13-18-7-5-6-8-19(18)21(24)22(26)23-14-17-10-9-15(2)16(3)12-17/h5-10,12,21H,4,11,13-14H2,1-3H3,(H,23,26)
InChIKeyWRXJGVYCIRZJMQ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.46
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 53147588) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID53147588
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(C)c(C)c1
InChIInChI=1S/C22H26N2O2/c1-4-11-24-20(25)13-18-7-5-6-8-19(18)21(24)22(26)23-14-17-10-9-15(2)16(3)12-17/h5-10,12,21H,4,11,13-14H2,1-3H3,(H,23,26)
InChIKeyWRXJGVYCIRZJMQ-UHFFFAOYSA-N
XLogP3.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (CID 53147588) is N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is CCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(C)c(C)c1.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is WRXJGVYCIRZJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-11-24-20(25)13-18-7-5-6-8-19(18)21(24)22(26)23-14-17-10-9-15(2)16(3)12-17/h5-10,12,21H,4,11,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 350.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 53147588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).