5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one

C28H35N5O3 — CID 158956323

IUPAC5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
SMILES[C-]#[N+]c1cn(C)c(C(=O)Cc2cc(CO)c(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C28H35N5O3/c1-28(2)9-7-18(8-10-28)22-13-23(21-14-32(5)27(36)33(6)15-21)20(17-34)11-19(22)12-24(35)26-30-25(29-3)16-31(26)4/h7,11,13,16,21,34H,8-10,12,14-15,17H2,1-2,4-6H3
InChIKeyMGSODFWQJRZANM-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.56
Rot. Bonds6

About 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one

5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (PubChem CID 158956323) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
PubChem CID158956323
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
SMILES[C-]#[N+]c1cn(C)c(C(=O)Cc2cc(CO)c(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C28H35N5O3/c1-28(2)9-7-18(8-10-28)22-13-23(21-14-32(5)27(36)33(6)15-21)20(17-34)11-19(22)12-24(35)26-30-25(29-3)16-31(26)4/h7,11,13,16,21,34H,8-10,12,14-15,17H2,1-2,4-6H3
InChIKeyMGSODFWQJRZANM-UHFFFAOYSA-N
XLogP4.56
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4,4-Dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 58386934
2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone
CID 58386979
[3-[4-(2-Cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 166004321
[2'-(hydroxymethyl)biphenyl-3-yl](1-methyl-1H-imidazol-2-yl)methanone
CID 50975771
(4-{2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}phenyl)methanol
CID 70719568
{4-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]phenyl}methanol
CID 72871600
2-[2-(1-{[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
CID 72898265
[4-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)phenyl]methanol
CID 72916223
(1S)-2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxo-1-phenylethanol
CID 72932211
(4-{2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}phenyl)methanol
CID 72933365
2-[4-(Hydroxymethyl)phenyl]-1-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 86284141
(1R)-2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-oxo-1-phenylethanol
CID 86285098

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?
The IUPAC name of 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (CID 158956323) is 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.
What is the SMILES notation for 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?
The canonical SMILES for 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is [C-]#[N+]c1cn(C)c(C(=O)Cc2cc(CO)c(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)n1.
What is the InChIKey of 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?
The InChIKey is MGSODFWQJRZANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-28(2)9-7-18(8-10-28)22-13-23(21-14-32(5)27(36)33(6)15-21)20(17-34)11-19(22)12-24(35)26-30-25(29-3)16-31(26)4/h7,11,13,16,21,34H,8-10,12,14-15,17H2,1-2,4-6H3.
What are the key properties of 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?
5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one has a molecular weight of 489.62 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 158956323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).