1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one

C35H40N4O5 — CID 59292573

IUPAC1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
SMILESO=C(c1c(-c2ccccc2)n(C2CCCC[C@H]2O)c(=O)n1Cc1cccc(OCCOc2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C35H40N4O5/c40-31-17-8-7-16-30(31)39-32(27-11-3-1-4-12-27)33(34(41)37-20-18-36-19-21-37)38(35(39)42)25-26-10-9-15-29(24-26)44-23-22-43-28-13-5-2-6-14-28/h1-6,9-15,24,30-31,36,40H,7-8,16-23,25H2/t30?,31-/m1/s1
InChIKeyJPTQYGIZKFRDMW-NLIBRCFJSA-N
MW596.73 g/mol
LogP4.34
Rot. Bonds10

About 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one

1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one (PubChem CID 59292573) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one.

Molecular Properties

Compound Name1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
PubChem CID59292573
Molecular FormulaC35H40N4O5
Molecular Weight596.73 g/mol
Exact Mass596.30
IUPAC Name1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
SMILESO=C(c1c(-c2ccccc2)n(C2CCCC[C@H]2O)c(=O)n1Cc1cccc(OCCOc2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C35H40N4O5/c40-31-17-8-7-16-30(31)39-32(27-11-3-1-4-12-27)33(34(41)37-20-18-36-19-21-37)38(35(39)42)25-26-10-9-15-29(24-26)44-23-22-43-28-13-5-2-6-14-28/h1-6,9-15,24,30-31,36,40H,7-8,16-23,25H2/t30?,31-/m1/s1
InChIKeyJPTQYGIZKFRDMW-NLIBRCFJSA-N
XLogP4.34
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 59292773
1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 59292726
1-[(3-methoxyphenyl)methyl]-3,4-diphenyl-5-(piperazine-1-carbonyl)imidazol-2-one
CID 59292634
4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide
CID 66829551
2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide
CID 59292456
1-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)imidazol-2-one
CID 59292507
1-[[2,6-bis(6-methoxy-3-pyridinyl)-4-pyridinyl]methyl]-3-cyclohexyl-4-phenyl-5-(piperazine-1-carbonyl)imidazol-2-one
CID 59292723
1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one;propanamide
CID 143725255
N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide
CID 59292438
1-[1-(benzenesulfinyl)piperidin-3-yl]-3-benzyl-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 143725207
1-(2-methylphenyl)-3-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 59292750
N-[2-[2-oxo-3-[[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-1-yl]phenyl]propane-1-sulfonamide
CID 59292614

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one?
The IUPAC name of 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one (CID 59292573) is 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one.
What is the SMILES notation for 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one?
The canonical SMILES for 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one is O=C(c1c(-c2ccccc2)n(C2CCCC[C@H]2O)c(=O)n1Cc1cccc(OCCOc2ccccc2)c1)N1CCNCC1.
What is the InChIKey of 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one?
The InChIKey is JPTQYGIZKFRDMW-NLIBRCFJSA-N. The full InChI is InChI=1S/C35H40N4O5/c40-31-17-8-7-16-30(31)39-32(27-11-3-1-4-12-27)33(34(41)37-20-18-36-19-21-37)38(35(39)42)25-26-10-9-15-29(24-26)44-23-22-43-28-13-5-2-6-14-28/h1-6,9-15,24,30-31,36,40H,7-8,16-23,25H2/t30?,31-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one?
1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one has a molecular weight of 596.73 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one is sourced from PubChem (CID 59292573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).