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

C24H36N6O2 — CID 136796058

IUPAC6-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
SMILESCCCC(=O)N1CCc2nc(C3CCN(Cc4c(C)nn(CC)c4C)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C24H36N6O2/c1-5-7-22(31)29-13-10-21-20(15-29)24(32)26-23(25-21)18-8-11-28(12-9-18)14-19-16(3)27-30(6-2)17(19)4/h18H,5-15H2,1-4H3,(H,25,26,32)
InChIKeyJEWBBUIONHARDP-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.67
Rot. Bonds6

About 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

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 (PubChem CID 136796058) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID136796058
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name6-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
SMILESCCCC(=O)N1CCc2nc(C3CCN(Cc4c(C)nn(CC)c4C)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C24H36N6O2/c1-5-7-22(31)29-13-10-21-20(15-29)24(32)26-23(25-21)18-8-11-28(12-9-18)14-19-16(3)27-30(6-2)17(19)4/h18H,5-15H2,1-4H3,(H,25,26,32)
InChIKeyJEWBBUIONHARDP-UHFFFAOYSA-N
XLogP2.67
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-butanoyl-2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795974
6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795701
6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796114
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
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-[(5-methylthiophen-3-yl)methyl]piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796067
7-benzyl-2-(1-butanoylpiperidin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136730806
4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95718523
2-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795541
2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136673423

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CCc2nc(C3CCN(Cc4c(C)nn(CC)c4C)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 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?
The InChIKey is JEWBBUIONHARDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-5-7-22(31)29-13-10-21-20(15-29)24(32)26-23(25-21)18-8-11-28(12-9-18)14-19-16(3)27-30(6-2)17(19)4/h18H,5-15H2,1-4H3,(H,25,26,32).
What are the key properties of 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?
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 has a molecular weight of 440.59 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136796058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).