6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H30N6O3 — CID 136795974

IUPAC6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc(C3CCN(C(=O)c4ccnn4CC)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C22H30N6O3/c1-3-5-19(29)27-13-9-17-16(14-27)21(30)25-20(24-17)15-7-11-26(12-8-15)22(31)18-6-10-23-28(18)4-2/h6,10,15H,3-5,7-9,11-14H2,1-2H3,(H,24,25,30)
InChIKeyKAYHFZXMJYKYMR-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.69
Rot. Bonds5

About 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136795974) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136795974
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc(C3CCN(C(=O)c4ccnn4CC)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C22H30N6O3/c1-3-5-19(29)27-13-9-17-16(14-27)21(30)25-20(24-17)15-7-11-26(12-8-15)22(31)18-6-10-23-28(18)4-2/h6,10,15H,3-5,7-9,11-14H2,1-2H3,(H,24,25,30)
InChIKeyKAYHFZXMJYKYMR-UHFFFAOYSA-N
XLogP1.69
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-butanoyl-2-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796058
6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795701
3-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002521
2-[(2R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-6-(2-ethylpyrazole-3-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137090526
6-(cyclohexylmethyl)-2-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795689
6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796114
7-benzyl-2-(1-butanoylpiperidin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136730806
6-(4-methylcyclohexyl)-2-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795919
6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892271
2-[(3R)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892218
2-[(3S)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892219
6-(cyclopropanecarbonyl)-2-[1-[(1-propylpyrazol-4-yl)methyl]piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796070

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136795974) is 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCC(=O)N1CCc2nc(C3CCN(C(=O)c4ccnn4CC)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KAYHFZXMJYKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-3-5-19(29)27-13-9-17-16(14-27)21(30)25-20(24-17)15-7-11-26(12-8-15)22(31)18-6-10-23-28(18)4-2/h6,10,15H,3-5,7-9,11-14H2,1-2H3,(H,24,25,30).
What are the key properties of 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 426.52 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136795974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).