3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane

C69H79N9O9 — CID 159052737

IUPAC3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane
SMILESC.C.COC1CCC(c2ccc(C3COC(=O)N3c3ccc4nc[nH]c4c3)cc2)CC1.O=C1CCC(c2ccc(C3COC(=O)N3c3ccc4nc[nH]c4c3)cc2)CC1.O=C1OCC(c2ccc(C3CCC(O)CC3)cc2)N1c1ccc2nc[nH]c2c1.[H][2H]
InChIInChI=1S/C23H25N3O3.C22H23N3O3.C22H21N3O3.2CH4.H2/c1-28-19-9-6-16(7-10-19)15-2-4-17(5-3-15)22-13-29-23(27)26(22)18-8-11-20-21(12-18)25-14-24-20;2*26-18-8-5-15(6-9-18)14-1-3-16(4-2-14)21-12-28-22(27)25(21)17-7-10-19-20(11-17)24-13-23-19;;;/h2-5,8,11-12,14,16,19,22H,6-7,9-10,13H2,1H3,(H,24,25);1-4,7,10-11,13,15,18,21,26H,5-6,8-9,12H2,(H,23,24);1-4,7,10-11,13,15,21H,5-6,8-9,12H2,(H,23,24);2*1H4;1H/i;;;;;1+1
InChIKeyJXLYOHUPDNQYHI-PUQAOBSFSA-N
MW1179.45 g/mol
LogP15.22
Rot. Bonds10

About 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane

3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane (PubChem CID 159052737) has the molecular formula C69H79N9O9 and a molecular weight of 1179.45 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane
PubChem CID159052737
Molecular FormulaC69H79N9O9
Molecular Weight1179.45 g/mol
Exact Mass1178.61
IUPAC Name3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane
SMILESC.C.COC1CCC(c2ccc(C3COC(=O)N3c3ccc4nc[nH]c4c3)cc2)CC1.O=C1CCC(c2ccc(C3COC(=O)N3c3ccc4nc[nH]c4c3)cc2)CC1.O=C1OCC(c2ccc(C3CCC(O)CC3)cc2)N1c1ccc2nc[nH]c2c1.[H][2H]
InChIInChI=1S/C23H25N3O3.C22H23N3O3.C22H21N3O3.2CH4.H2/c1-28-19-9-6-16(7-10-19)15-2-4-17(5-3-15)22-13-29-23(27)26(22)18-8-11-20-21(12-18)25-14-24-20;2*26-18-8-5-15(6-9-18)14-1-3-16(4-2-14)21-12-28-22(27)25(21)17-7-10-19-20(11-17)24-13-23-19;;;/h2-5,8,11-12,14,16,19,22H,6-7,9-10,13H2,1H3,(H,24,25);1-4,7,10-11,13,15,18,21,26H,5-6,8-9,12H2,(H,23,24);1-4,7,10-11,13,15,21H,5-6,8-9,12H2,(H,23,24);2*1H4;1H/i;;;;;1+1
InChIKeyJXLYOHUPDNQYHI-PUQAOBSFSA-N
XLogP15.22
TPSA221.19 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.45
LogP ≤ 515.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane with MolForge

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Related Compounds

3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229027
3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229099
3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229114
(r)-2-Hydroxy-2-phenyl-1-((s)-2-(6-(4-(4-(2-((s)-1-(2-phenylacetyl)pyrrolidin-2-yl)-1h-imidazol-5-yl)phenyl)-1h-1,2,3-triazol-1-yl)-1h-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)ethanone
CID 129857542
Methyl ((s)-1-((s)-2-(6-(4-(4-(2-((s)-1-((r)-2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl)-1h-imidazol-5-yl)phenyl)-1h-1,2,3-triazol-1-yl)-1h-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate
CID 129858016
(r)-2-Hydroxy-1-((s)-2-(5-(4-(1-(2-((s)-1-((r)-2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl)-1h-benzo[d]imidazol-6-yl)-1h-1,2,3-triazol-4-yl)phenyl)-1h-imidazol-2-yl)pyrrolidin-1-yl)-2-phenylethanone
CID 129858019
(r)-2-Hydroxy-2-phenyl-1-((s)-2-(5-(4-(1-(2-((s)-1-(2-phenylacetyl)pyrrolidin-2-yl)-1h-benzo[d]imidazol-6-yl)-1h-1,2,3-triazol-4-yl)phenyl)-1h-imidazol-2-yl)pyrrolidin-1-yl)ethanone
CID 129858022
Methyl ((s)-1-((s)-2-(5-(4-(1-(2-((s)-1-((r)-2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl)-1h-benzo[d]imidazol-6-yl)-1h-1,2,3-triazol-4-yl)phenyl)-1h-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate
CID 129858027
methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[[3-[2-[(2S,3aS,7aS)-1-[(2R)-2-[amino(hydroxy)methoxy]-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89043894
tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 91252702
methyl N-[2-hydroxy-2-[2-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 123197901
methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 123244114

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane (CID 159052737) is 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane is C.C.COC1CCC(c2ccc(C3COC(=O)N3c3ccc4nc[nH]c4c3)cc2)CC1.O=C1CCC(c2ccc(C3COC(=O)N3c3ccc4nc[nH]c4c3)cc2)CC1.O=C1OCC(c2ccc(C3CCC(O)CC3)cc2)N1c1ccc2nc[nH]c2c1.[H][2H].
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane?
The InChIKey is JXLYOHUPDNQYHI-PUQAOBSFSA-N. The full InChI is InChI=1S/C23H25N3O3.C22H23N3O3.C22H21N3O3.2CH4.H2/c1-28-19-9-6-16(7-10-19)15-2-4-17(5-3-15)22-13-29-23(27)26(22)18-8-11-20-21(12-18)25-14-24-20;2*26-18-8-5-15(6-9-18)14-1-3-16(4-2-14)21-12-28-22(27)25(21)17-7-10-19-20(11-17)24-13-23-19;;;/h2-5,8,11-12,14,16,19,22H,6-7,9-10,13H2,1H3,(H,24,25);1-4,7,10-11,13,15,18,21,26H,5-6,8-9,12H2,(H,23,24);1-4,7,10-11,13,15,21H,5-6,8-9,12H2,(H,23,24);2*1H4;1H/i;;;;;1+1.
What are the key properties of 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane?
3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane has a molecular weight of 1179.45 g/mol, XLogP of 15.22, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-methoxycyclohexyl)phenyl]-1,3-oxazolidin-2-one;3-(3H-benzimidazol-5-yl)-4-[4-(4-oxocyclohexyl)phenyl]-1,3-oxazolidin-2-one;deuterium monohydride;methane is sourced from PubChem (CID 159052737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).