3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one

C26H37NO6 — CID 163102881

IUPAC3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one
SMILESCOC1(c2c[nH]c(=O)c(C(=O)C3C(C)C=CC4CC(C)CCC43)c2C)CCC(O)C(O)C1O
InChIInChI=1S/C26H37NO6/c1-13-5-8-17-16(11-13)7-6-14(2)20(17)23(30)21-15(3)18(12-27-25(21)32)26(33-4)10-9-19(28)22(29)24(26)31/h6-7,12-14,16-17,19-20,22,24,28-29,31H,5,8-11H2,1-4H3,(H,27,32)
InChIKeyKWYUDINJQJSPSU-UHFFFAOYSA-N
MW459.58 g/mol
LogP2.46
Rot. Bonds4

About 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one

3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one (PubChem CID 163102881) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one
PubChem CID163102881
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one
SMILESCOC1(c2c[nH]c(=O)c(C(=O)C3C(C)C=CC4CC(C)CCC43)c2C)CCC(O)C(O)C1O
InChIInChI=1S/C26H37NO6/c1-13-5-8-17-16(11-13)7-6-14(2)20(17)23(30)21-15(3)18(12-27-25(21)32)26(33-4)10-9-19(28)22(29)24(26)31/h6-7,12-14,16-17,19-20,22,24,28-29,31H,5,8-11H2,1-4H3,(H,27,32)
InChIKeyKWYUDINJQJSPSU-UHFFFAOYSA-N
XLogP2.46
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one?
The IUPAC name of 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one (CID 163102881) is 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one is COC1(c2c[nH]c(=O)c(C(=O)C3C(C)C=CC4CC(C)CCC43)c2C)CCC(O)C(O)C1O.
What is the InChIKey of 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one?
The InChIKey is KWYUDINJQJSPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6/c1-13-5-8-17-16(11-13)7-6-14(2)20(17)23(30)21-15(3)18(12-27-25(21)32)26(33-4)10-9-19(28)22(29)24(26)31/h6-7,12-14,16-17,19-20,22,24,28-29,31H,5,8-11H2,1-4H3,(H,27,32).
What are the key properties of 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one?
3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one has a molecular weight of 459.58 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-methyl-5-(2,3,4-trihydroxy-1-methoxycyclohexyl)-1H-pyridin-2-one is sourced from PubChem (CID 163102881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).