2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide

C24H27N3O2 — CID 46977353

IUPAC2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide
SMILESCC(NC(=O)c1cn(C)c(=O)c2ccccc12)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H27N3O2/c1-17(18-10-12-19(13-11-18)27-14-6-3-7-15-27)25-23(28)22-16-26(2)24(29)21-9-5-4-8-20(21)22/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H,25,28)
InChIKeyYOUNVJGXLJCDKN-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.02
Rot. Bonds4

About 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide

2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide (PubChem CID 46977353) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide
PubChem CID46977353
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide
SMILESCC(NC(=O)c1cn(C)c(=O)c2ccccc12)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H27N3O2/c1-17(18-10-12-19(13-11-18)27-14-6-3-7-15-27)25-23(28)22-16-26(2)24(29)21-9-5-4-8-20(21)22/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H,25,28)
InChIKeyYOUNVJGXLJCDKN-UHFFFAOYSA-N
XLogP4.02
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-2-oxoquinoline-4-carboxamide
CID 92625902
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 28636051
methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate
CID 162966643
2-methyl-N-(6-methylheptan-2-yl)-1-oxoisoquinoline-4-carboxamide
CID 52994369
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
N-[1-(4-methoxyphenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 43910482
4-oxo-1-pentyl-N-[(1R)-1-phenylethyl]-7-pyrrolidin-1-ylquinoline-3-carboxamide
CID 25033665
2-(2-chlorophenyl)-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 100633286
N-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-4-oxoquinoline-3-carboxamide
CID 30131803
3-methyl-N-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-oxo-1H-imidazole-5-carboxamide
CID 167899177
1-cyclohexyl-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]urea
CID 100744989
1-(2-methoxyphenyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]urea
CID 100747805

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide (CID 46977353) is 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide is CC(NC(=O)c1cn(C)c(=O)c2ccccc12)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide?
The InChIKey is YOUNVJGXLJCDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17(18-10-12-19(13-11-18)27-14-6-3-7-15-27)25-23(28)22-16-26(2)24(29)21-9-5-4-8-20(21)22/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide?
2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-N-[1-(4-piperidin-1-ylphenyl)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 46977353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).