1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride

C21H28ClN3O4 — CID 119556111

IUPAC1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCC1CCCNC1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H27N3O4.ClH/c25-19(23-9-7-14-3-1-8-22-12-14)15-5-6-17-18(11-15)21(27)24(20(17)26)13-16-4-2-10-28-16;/h5-6,11,14,16,22H,1-4,7-10,12-13H2,(H,23,25);1H
InChIKeyJDJBAEOPBKPJRF-UHFFFAOYSA-N
MW421.93 g/mol
LogP2.00
Rot. Bonds6

About 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride

1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride (PubChem CID 119556111) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
PubChem CID119556111
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCC1CCCNC1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H27N3O4.ClH/c25-19(23-9-7-14-3-1-8-22-12-14)15-5-6-17-18(11-15)21(27)24(20(17)26)13-16-4-2-10-28-16;/h5-6,11,14,16,22H,1-4,7-10,12-13H2,(H,23,25);1H
InChIKeyJDJBAEOPBKPJRF-UHFFFAOYSA-N
XLogP2.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-pyrrolidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 119534575
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46599885
N-[2-(2-methylphenyl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55361052
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119456231
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 26241420
3-fluoro-4-methyl-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556963

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride?
The IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride (CID 119556111) is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride is Cl.O=C(NCCC1CCCNC1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride?
The InChIKey is JDJBAEOPBKPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4.ClH/c25-19(23-9-7-14-3-1-8-22-12-14)15-5-6-17-18(11-15)21(27)24(20(17)26)13-16-4-2-10-28-16;/h5-6,11,14,16,22H,1-4,7-10,12-13H2,(H,23,25);1H.
What are the key properties of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride?
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119556111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).