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

C23H28ClN3O2 — CID 122186794

IUPAC2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride
SMILESCc1cccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)c1.Cl
InChIInChI=1S/C23H27N3O2.ClH/c1-16-4-2-5-18(12-16)13-25-10-8-17(9-11-25)14-26-15-19-6-3-7-20(22(24)27)21(19)23(26)28;/h2-7,12,17H,8-11,13-15H2,1H3,(H2,24,27);1H
InChIKeyCYAOGVZIOSBMMZ-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.38
Rot. Bonds5

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

2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride (PubChem CID 122186794) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride
PubChem CID122186794
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride
SMILESCc1cccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)c1.Cl
InChIInChI=1S/C23H27N3O2.ClH/c1-16-4-2-5-18(12-16)13-25-10-8-17(9-11-25)14-26-15-19-6-3-7-20(22(24)27)21(19)23(26)28;/h2-7,12,17H,8-11,13-15H2,1H3,(H2,24,27);1H
InChIKeyCYAOGVZIOSBMMZ-UHFFFAOYSA-N
XLogP3.38
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride?
The IUPAC name of 2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride (CID 122186794) is 2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride is Cc1cccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)c1.Cl.
What is the InChIKey of 2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride?
The InChIKey is CYAOGVZIOSBMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.ClH/c1-16-4-2-5-18(12-16)13-25-10-8-17(9-11-25)14-26-15-19-6-3-7-20(22(24)27)21(19)23(26)28;/h2-7,12,17H,8-11,13-15H2,1H3,(H2,24,27);1H.
What are the key properties of 2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride?
2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-oxo-1H-isoindole-4-carboxamide;hydrochloride is sourced from PubChem (CID 122186794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).