3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one

C18H31N5O2 — CID 56888997

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCC(N3CCC(O)CC3)CC2)n1
InChIInChI=1S/C18H31N5O2/c1-13(12-23-15(3)19-14(2)20-23)18(25)22-8-4-16(5-9-22)21-10-6-17(24)7-11-21/h13,16-17,24H,4-12H2,1-3H3
InChIKeyHYSOKERBKSJBSS-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.98
Rot. Bonds4

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 56888997) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
PubChem CID56888997
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCC(N3CCC(O)CC3)CC2)n1
InChIInChI=1S/C18H31N5O2/c1-13(12-23-15(3)19-14(2)20-23)18(25)22-8-4-16(5-9-22)21-10-6-17(24)7-11-21/h13,16-17,24H,4-12H2,1-3H3
InChIKeyHYSOKERBKSJBSS-UHFFFAOYSA-N
XLogP0.98
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one (CID 56888997) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one is Cc1nc(C)n(CC(C)C(=O)N2CCC(N3CCC(O)CC3)CC2)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is HYSOKERBKSJBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-13(12-23-15(3)19-14(2)20-23)18(25)22-8-4-16(5-9-22)21-10-6-17(24)7-11-21/h13,16-17,24H,4-12H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 349.48 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56888997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).