1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one

C20H27N5O3 — CID 139005753

IUPAC1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one
SMILESCc1ccn(CC(C)(O)C(=O)N2CCC(c3nncn3C3CC3)CC2)c(=O)c1
InChIInChI=1S/C20H27N5O3/c1-14-5-8-24(17(26)11-14)12-20(2,28)19(27)23-9-6-15(7-10-23)18-22-21-13-25(18)16-3-4-16/h5,8,11,13,15-16,28H,3-4,6-7,9-10,12H2,1-2H3
InChIKeyRIEABDWJZGVDRW-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.24
Rot. Bonds5

About 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one

1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one (PubChem CID 139005753) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one
PubChem CID139005753
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one
SMILESCc1ccn(CC(C)(O)C(=O)N2CCC(c3nncn3C3CC3)CC2)c(=O)c1
InChIInChI=1S/C20H27N5O3/c1-14-5-8-24(17(26)11-14)12-20(2,28)19(27)23-9-6-15(7-10-23)18-22-21-13-25(18)16-3-4-16/h5,8,11,13,15-16,28H,3-4,6-7,9-10,12H2,1-2H3
InChIKeyRIEABDWJZGVDRW-UHFFFAOYSA-N
XLogP1.24
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one?
The IUPAC name of 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one (CID 139005753) is 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one is Cc1ccn(CC(C)(O)C(=O)N2CCC(c3nncn3C3CC3)CC2)c(=O)c1.
What is the InChIKey of 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one?
The InChIKey is RIEABDWJZGVDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-14-5-8-24(17(26)11-14)12-20(2,28)19(27)23-9-6-15(7-10-23)18-22-21-13-25(18)16-3-4-16/h5,8,11,13,15-16,28H,3-4,6-7,9-10,12H2,1-2H3.
What are the key properties of 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one?
1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one has a molecular weight of 385.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one is sourced from PubChem (CID 139005753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).