2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide

C24H27N3O4 — CID 69276968

IUPAC2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCC4)cc3C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-31-19-8-5-17(6-9-19)16-27-23(29)20-10-7-18(15-21(20)24(27)30)22(28)25-11-4-14-26-12-2-3-13-26/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,28)
InChIKeyQTGVFBODVISBND-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.71
Rot. Bonds8

About 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide

2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide (PubChem CID 69276968) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
PubChem CID69276968
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCC4)cc3C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-31-19-8-5-17(6-9-19)16-27-23(29)20-10-7-18(15-21(20)24(27)30)22(28)25-11-4-14-26-12-2-3-13-26/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,28)
InChIKeyQTGVFBODVISBND-UHFFFAOYSA-N
XLogP2.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 24782980
2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69277947
N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 30942271
2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 24782975
1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide
CID 53111224
2-[(3-methylphenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 24786050
2-(4-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 92674422
2-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 24785779
2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760646
4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 108753883
2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 24783746
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide (CID 69276968) is 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide is COc1ccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCC4)cc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide?
The InChIKey is QTGVFBODVISBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-31-19-8-5-17(6-9-19)16-27-23(29)20-10-7-18(15-21(20)24(27)30)22(28)25-11-4-14-26-12-2-3-13-26/h5-10,15H,2-4,11-14,16H2,1H3,(H,25,28).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide?
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide is sourced from PubChem (CID 69276968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).