1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone

C23H37N3O2 — CID 123276467

IUPAC1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCC1(O)CCCC(CCC2CCCC3(C)C(C(=O)Cc4ncn[nH]4)CCC23)C1
InChIInChI=1S/C23H37N3O2/c1-22(28)11-3-5-16(14-22)7-8-17-6-4-12-23(2)18(17)9-10-19(23)20(27)13-21-24-15-25-26-21/h15-19,28H,3-14H2,1-2H3,(H,24,25,26)
InChIKeyDDNNEYODNRGTFJ-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone

1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 123276467) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID123276467
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCC1(O)CCCC(CCC2CCCC3(C)C(C(=O)Cc4ncn[nH]4)CCC23)C1
InChIInChI=1S/C23H37N3O2/c1-22(28)11-3-5-16(14-22)7-8-17-6-4-12-23(2)18(17)9-10-19(23)20(27)13-21-24-15-25-26-21/h15-19,28H,3-14H2,1-2H3,(H,24,25,26)
InChIKeyDDNNEYODNRGTFJ-UHFFFAOYSA-N
XLogP4.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone (CID 123276467) is 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone is CC1(O)CCCC(CCC2CCCC3(C)C(C(=O)Cc4ncn[nH]4)CCC23)C1.
What is the InChIKey of 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is DDNNEYODNRGTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-22(28)11-3-5-16(14-22)7-8-17-6-4-12-23(2)18(17)9-10-19(23)20(27)13-21-24-15-25-26-21/h15-19,28H,3-14H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone?
1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 387.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 123276467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).