2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one

C17H24N4O2 — CID 95339473

IUPAC2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C17H24N4O2/c1-10-6-5-7-21(9-10)14(22)8-13-11(2)15-16(18-12(13)3)19-20(4)17(15)23/h10H,5-9H2,1-4H3,(H,18,19)/t10-/m0/s1
InChIKeyBWPIUENNXCPVJP-JTQLQIEISA-N
MW316.41 g/mol
LogP1.68
Rot. Bonds2

About 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one

2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 95339473) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID95339473
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C17H24N4O2/c1-10-6-5-7-21(9-10)14(22)8-13-11(2)15-16(18-12(13)3)19-20(4)17(15)23/h10H,5-9H2,1-4H3,(H,18,19)/t10-/m0/s1
InChIKeyBWPIUENNXCPVJP-JTQLQIEISA-N
XLogP1.68
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 95339473) is 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)N1CCC[C@H](C)C1.
What is the InChIKey of 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is BWPIUENNXCPVJP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H24N4O2/c1-10-6-5-7-21(9-10)14(22)8-13-11(2)15-16(18-12(13)3)19-20(4)17(15)23/h10H,5-9H2,1-4H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one?
2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 316.41 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 95339473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).