3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C23H27N3O4 — CID 135500226

IUPAC3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C=Nc2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)n2)=C(O)C1
InChIInChI=1S/C23H27N3O4/c1-22(2)8-16(27)14(17(28)9-22)12-24-20-6-5-7-21(26-20)25-13-15-18(29)10-23(3,4)11-19(15)30/h5-7,12-13,27,29H,8-11H2,1-4H3/b24-12+,25-13?
InChIKeyDBXQBKTYNRJBED-CBLRSEGQSA-N
MW409.49 g/mol
LogP4.89
Rot. Bonds4

About 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135500226) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135500226
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C=Nc2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)n2)=C(O)C1
InChIInChI=1S/C23H27N3O4/c1-22(2)8-16(27)14(17(28)9-22)12-24-20-6-5-7-21(26-20)25-13-15-18(29)10-23(3,4)11-19(15)30/h5-7,12-13,27,29H,8-11H2,1-4H3/b24-12+,25-13?
InChIKeyDBXQBKTYNRJBED-CBLRSEGQSA-N
XLogP4.89
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135500226) is 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C=Nc2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)n2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is DBXQBKTYNRJBED-CBLRSEGQSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-22(2)8-16(27)14(17(28)9-22)12-24-20-6-5-7-21(26-20)25-13-15-18(29)10-23(3,4)11-19(15)30/h5-7,12-13,27,29H,8-11H2,1-4H3/b24-12+,25-13?.
What are the key properties of 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 409.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[6-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135500226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).