2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide

C25H30N2O5 — CID 157081595

IUPAC2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)CC1=O)C2=O)C12CC(C(C)(C)O)(C1)C2
InChIInChI=1S/C25H30N2O5/c1-14(24-11-25(12-24,13-24)23(2,3)32)26-21(30)15-4-6-18-16(8-15)10-27(22(18)31)19-7-5-17(28)9-20(19)29/h4,6,8,14,19,32H,5,7,9-13H2,1-3H3,(H,26,30)/t14-,19?,24?,25?/m0/s1
InChIKeyADPMCOVQXDNVNK-LPFDHZMKSA-N
MW438.52 g/mol
LogP2.39
Rot. Bonds5

About 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide

2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 157081595) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide
PubChem CID157081595
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)CC1=O)C2=O)C12CC(C(C)(C)O)(C1)C2
InChIInChI=1S/C25H30N2O5/c1-14(24-11-25(12-24,13-24)23(2,3)32)26-21(30)15-4-6-18-16(8-15)10-27(22(18)31)19-7-5-17(28)9-20(19)29/h4,6,8,14,19,32H,5,7,9-13H2,1-3H3,(H,26,30)/t14-,19?,24?,25?/m0/s1
InChIKeyADPMCOVQXDNVNK-LPFDHZMKSA-N
XLogP2.39
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(2-cyclopropyloxyphenyl)ethyl]-2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindole-5-carboxamide
CID 158383440
N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157176860
2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
CID 158268472
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3H-isoindole-5-carboxamide
CID 155338677
2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338947
N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338795
N-[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338801
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157173476

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide (CID 157081595) is 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)CC1=O)C2=O)C12CC(C(C)(C)O)(C1)C2.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is ADPMCOVQXDNVNK-LPFDHZMKSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-14(24-11-25(12-24,13-24)23(2,3)32)26-21(30)15-4-6-18-16(8-15)10-27(22(18)31)19-7-5-17(28)9-20(19)29/h4,6,8,14,19,32H,5,7,9-13H2,1-3H3,(H,26,30)/t14-,19?,24?,25?/m0/s1.
What are the key properties of 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide?
2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 438.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 157081595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).