methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate

C21H23N3O4 — CID 138598146

IUPACmethyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1c1noc(C3CC3)n1)C2
InChIInChI=1S/C21H23N3O4/c1-27-21(26)13-8-9-14-11-24(20(25)16(14)10-13)17-5-3-2-4-15(17)18-22-19(28-23-18)12-6-7-12/h8-10,12,15,17H,2-7,11H2,1H3
InChIKeyBKNARIBBDHWQFS-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.42
Rot. Bonds4

About methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate

methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 138598146) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID138598146
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1c1noc(C3CC3)n1)C2
InChIInChI=1S/C21H23N3O4/c1-27-21(26)13-8-9-14-11-24(20(25)16(14)10-13)17-5-3-2-4-15(17)18-22-19(28-23-18)12-6-7-12/h8-10,12,15,17H,2-7,11H2,1H3
InChIKeyBKNARIBBDHWQFS-UHFFFAOYSA-N
XLogP3.42
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
CID 138598358
methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate
CID 138598153
[(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate
CID 175009688
methyl 4-[[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]methyl]benzoate
CID 167922337
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate
CID 46115400
[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
CID 91190972
(5-chloro-2-methoxyphenyl)-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 71783565
methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate
CID 156503323
methyl (3R)-3-(cyclopentanecarbonylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66805415
(3S)-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-ethylpyrrolidine-1-carboxamide
CID 164640738
methyl 6-cyclopropylnaphthalene-2-carboxylate
CID 54752886

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate (CID 138598146) is methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1c1noc(C3CC3)n1)C2.
What is the InChIKey of methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is BKNARIBBDHWQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-21(26)13-8-9-14-11-24(20(25)16(14)10-13)17-5-3-2-4-15(17)18-22-19(28-23-18)12-6-7-12/h8-10,12,15,17H,2-7,11H2,1H3.
What are the key properties of methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate?
methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 138598146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).