2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide

C21H21N3O4 — CID 120944500

IUPAC2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NCC1CNCC1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H21N3O4/c25-18-11-22-9-15(18)10-23-19(26)14-6-7-16-17(8-14)21(28)24(20(16)27)12-13-4-2-1-3-5-13/h1-8,15,18,22,25H,9-12H2,(H,23,26)
InChIKeyQUWGOQKMYYGFOQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.79
Rot. Bonds5

About 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 120944500) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID120944500
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NCC1CNCC1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H21N3O4/c25-18-11-22-9-15(18)10-23-19(26)14-6-7-16-17(8-14)21(28)24(20(16)27)12-13-4-2-1-3-5-13/h1-8,15,18,22,25H,9-12H2,(H,23,26)
InChIKeyQUWGOQKMYYGFOQ-UHFFFAOYSA-N
XLogP0.79
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 120946132
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120678402
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119475030
2-benzyl-N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 34281206
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119609641
N-(1H-benzimidazol-2-ylmethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide
CID 112791052
N-benzyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 1026487

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide (CID 120944500) is 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide is O=C(NCC1CNCC1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is QUWGOQKMYYGFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-18-11-22-9-15(18)10-23-19(26)14-6-7-16-17(8-14)21(28)24(20(16)27)12-13-4-2-1-3-5-13/h1-8,15,18,22,25H,9-12H2,(H,23,26).
What are the key properties of 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 120944500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).