methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate

C20H25N3O4 — CID 138598358

IUPACmethyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1N1CCN(C)C1=O)C2
InChIInChI=1S/C20H25N3O4/c1-21-9-10-22(20(21)26)16-5-3-4-6-17(16)23-12-14-8-7-13(19(25)27-2)11-15(14)18(23)24/h7-8,11,16-17H,3-6,9-10,12H2,1-2H3/t16-,17-/m1/s1
InChIKeyNYVXEWNAKIVOHK-IAGOWNOFSA-N
MW371.44 g/mol
LogP2.11
Rot. Bonds3

About methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate

methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 138598358) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID138598358
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1N1CCN(C)C1=O)C2
InChIInChI=1S/C20H25N3O4/c1-21-9-10-22(20(21)26)16-5-3-4-6-17(16)23-12-14-8-7-13(19(25)27-2)11-15(14)18(23)24/h7-8,11,16-17H,3-6,9-10,12H2,1-2H3/t16-,17-/m1/s1
InChIKeyNYVXEWNAKIVOHK-IAGOWNOFSA-N
XLogP2.11
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
CID 138598146
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 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582498
methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate
CID 68732666
tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate
CID 162615188
methyl 7-fluoro-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 58406815
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide
CID 162615230
methyl (6Z)-6-(cyclopentylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722546
tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate
CID 145386490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate (CID 138598358) is methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1N1CCN(C)C1=O)C2.
What is the InChIKey of methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is NYVXEWNAKIVOHK-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-21-9-10-22(20(21)26)16-5-3-4-6-17(16)23-12-14-8-7-13(19(25)27-2)11-15(14)18(23)24/h7-8,11,16-17H,3-6,9-10,12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate?
methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 138598358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).