4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one

C22H26N2O5 — CID 135533315

IUPAC4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESCOc1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C(\C)c2c(O)cc(C)oc2=O)c1
InChIInChI=1S/C22H26N2O5/c1-13-10-20(26)21(22(27)29-13)14(2)24-18-7-5-4-6-17(18)23-12-15-11-16(28-3)8-9-19(15)25/h8-12,17-18,25-26H,4-7H2,1-3H3/b23-12+,24-14+/t17-,18-/m1/s1
InChIKeyQHVNPEYCCPOFIJ-ANLUQSMISA-N
MW398.46 g/mol
LogP3.61
Rot. Bonds5

About 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one

4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one (PubChem CID 135533315) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one
PubChem CID135533315
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESCOc1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C(\C)c2c(O)cc(C)oc2=O)c1
InChIInChI=1S/C22H26N2O5/c1-13-10-20(26)21(22(27)29-13)14(2)24-18-7-5-4-6-17(18)23-12-15-11-16(28-3)8-9-19(15)25/h8-12,17-18,25-26H,4-7H2,1-3H3/b23-12+,24-14+/t17-,18-/m1/s1
InChIKeyQHVNPEYCCPOFIJ-ANLUQSMISA-N
XLogP3.61
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-4-methoxyphenol
CID 135750215
2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol
CID 177457494
copper(1+);(2,5-dimethoxyphenyl)methylidene-[2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-methylazanium
CID 142829958
2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol
CID 135787711
2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-methoxyphenol
CID 135598108
4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 136775436
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid
CID 165430868
copper;2-[[(1S,2S)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 135501676
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]cyclopropanecarboxamide
CID 136672399
4-ethyl-2-[[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137148214
3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one
CID 54709900

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one (CID 135533315) is 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one is COc1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C(\C)c2c(O)cc(C)oc2=O)c1.
What is the InChIKey of 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The InChIKey is QHVNPEYCCPOFIJ-ANLUQSMISA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13-10-20(26)21(22(27)29-13)14(2)24-18-7-5-4-6-17(18)23-12-15-11-16(28-3)8-9-19(15)25/h8-12,17-18,25-26H,4-7H2,1-3H3/b23-12+,24-14+/t17-,18-/m1/s1.
What are the key properties of 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one?
4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one has a molecular weight of 398.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-C-methylcarbonimidoyl]-6-methylpyran-2-one is sourced from PubChem (CID 135533315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).