2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide

C23H27N3O2 — CID 50943478

IUPAC2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCc1ccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-16-5-7-17(8-6-16)13-25-11-9-18(10-12-25)14-26-15-19-3-2-4-20(22(24)27)21(19)23(26)28/h2-8,18H,9-15H2,1H3,(H2,24,27)
InChIKeyBIQGCSULLOYSIK-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.96
Rot. Bonds5

About 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide

2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 50943478) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID50943478
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCc1ccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-16-5-7-17(8-6-16)13-25-11-9-18(10-12-25)14-26-15-19-3-2-4-20(22(24)27)21(19)23(26)28/h2-8,18H,9-15H2,1H3,(H2,24,27)
InChIKeyBIQGCSULLOYSIK-UHFFFAOYSA-N
XLogP2.96
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Nvp-dky709
CID 137519326
1,2,3,4,6,10B-Hexahydro-10B-phenylpyrimido(2,1-A)isoindol-6-one
CID 455111
Itareparib
CID 73774960
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
2-(3-Methoxypropyl)-3-Oxo-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 20854918
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
2-Benzylisoindolin-1-one
CID 1485883
Cc-11006
CID 10155135
4-(3,5-dimethylpiperidine-1-carbonyl)-9H-fluoren-9-one
CID 3146156
N-(3-Phenylallyl)phthalimide
CID 5389074

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide (CID 50943478) is 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide is Cc1ccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1.
What is the InChIKey of 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is BIQGCSULLOYSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16-5-7-17(8-6-16)13-25-11-9-18(10-12-25)14-26-15-19-3-2-4-20(22(24)27)21(19)23(26)28/h2-8,18H,9-15H2,1H3,(H2,24,27).
What are the key properties of 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide?
2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).