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

C20H26ClN3O4 — CID 120946132

IUPAC2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C20H25N3O4.ClH/c24-17-11-21-9-13(17)10-22-18(25)12-6-7-15-16(8-12)20(27)23(19(15)26)14-4-2-1-3-5-14;/h6-8,13-14,17,21,24H,1-5,9-11H2,(H,22,25);1H
InChIKeySYFRBVISWAJGNF-UHFFFAOYSA-N
MW407.90 g/mol
LogP1.35
Rot. Bonds4

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

2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride (PubChem CID 120946132) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
PubChem CID120946132
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C20H25N3O4.ClH/c24-17-11-21-9-13(17)10-22-18(25)12-6-7-15-16(8-12)20(27)23(19(15)26)14-4-2-1-3-5-14;/h6-8,13-14,17,21,24H,1-5,9-11H2,(H,22,25);1H
InChIKeySYFRBVISWAJGNF-UHFFFAOYSA-N
XLogP1.35
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.35
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-cyclohexyl-1,3-dioxo-N-(pyrrolidin-2-ylmethyl)isoindole-5-carboxamide
CID 119511117
2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]acetic acid
CID 119171454
2-cyclohexyl-1,3-dioxo-N-pyrrolidin-3-ylisoindole-5-carboxamide;hydrochloride
CID 119450760
N-(2-amino-2-methylpropyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119627052
2-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 120944500
2-cyclohexyl-N-(2-hydroxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 78855304
2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 119391733
N-(3-amino-2-methylpropyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 119997286
2-cyclohexyl-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540506
2-cyclohexyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540023
2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108572001
2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide
CID 108934796

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The IUPAC name of 2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride (CID 120946132) is 2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride is Cl.O=C(NCC1CNCC1O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The InChIKey is SYFRBVISWAJGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.ClH/c24-17-11-21-9-13(17)10-22-18(25)12-6-7-15-16(8-12)20(27)23(19(15)26)14-4-2-1-3-5-14;/h6-8,13-14,17,21,24H,1-5,9-11H2,(H,22,25);1H.
What are the key properties of 2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 120946132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).