N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride

C21H26ClN3O4 — CID 119456231

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H25N3O4.ClH/c25-19(23-15-9-13-4-5-14(10-15)22-13)12-3-6-17-18(8-12)21(27)24(20(17)26)11-16-2-1-7-28-16;/h3,6,8,13-16,22H,1-2,4-5,7,9-11H2,(H,23,25);1H
InChIKeyYTDKIWVWALHOTH-UHFFFAOYSA-N
MW419.91 g/mol
LogP1.90
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride (PubChem CID 119456231) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
PubChem CID119456231
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H25N3O4.ClH/c25-19(23-15-9-13-4-5-14(10-15)22-13)12-3-6-17-18(8-12)21(27)24(20(17)26)11-16-2-1-7-28-16;/h3,6,8,13-16,22H,1-2,4-5,7,9-11H2,(H,23,25);1H
InChIKeyYTDKIWVWALHOTH-UHFFFAOYSA-N
XLogP1.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 51.90
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

cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678142
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-butyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119458632
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
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-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
CID 55848097
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
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-pyrrolidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 119534575
N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 120506827
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(2-piperidin-3-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 119556111

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride (CID 119456231) is N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride is Cl.O=C(NC1CC2CCC(C1)N2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
The InChIKey is YTDKIWVWALHOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.ClH/c25-19(23-15-9-13-4-5-14(10-15)22-13)12-3-6-17-18(8-12)21(27)24(20(17)26)11-16-2-1-7-28-16;/h3,6,8,13-16,22H,1-2,4-5,7,9-11H2,(H,23,25);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119456231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).