2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

C30H31N3O4 — CID 108760646

IUPAC2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccc(CN5CCC(C)CC5)cc4)cc3C2=O)cc1
InChIInChI=1S/C30H31N3O4/c1-20-13-15-32(16-14-20)18-21-3-8-24(9-4-21)31-28(34)23-7-12-26-27(17-23)30(36)33(29(26)35)19-22-5-10-25(37-2)11-6-22/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,31,34)
InChIKeyWMRUXGQWJYRYDY-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.98
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108760646) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108760646
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccc(CN5CCC(C)CC5)cc4)cc3C2=O)cc1
InChIInChI=1S/C30H31N3O4/c1-20-13-15-32(16-14-20)18-21-3-8-24(9-4-21)31-28(34)23-7-12-26-27(17-23)30(36)33(29(26)35)19-22-5-10-25(37-2)11-6-22/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,31,34)
InChIKeyWMRUXGQWJYRYDY-UHFFFAOYSA-N
XLogP4.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760658
2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760669
2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108751315
4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoic acid
CID 46772046
4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 108753883
2-benzyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 30185543
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 108737738
N-(2,5-dimethoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43920068
N-(4-bromophenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43919557
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 108760646) is 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is COc1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccc(CN5CCC(C)CC5)cc4)cc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is WMRUXGQWJYRYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20-13-15-32(16-14-20)18-21-3-8-24(9-4-21)31-28(34)23-7-12-26-27(17-23)30(36)33(29(26)35)19-22-5-10-25(37-2)11-6-22/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,31,34).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108760646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).