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

C22H29N5O2 — CID 136796114

IUPAC6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc(C3CCCN(Cc4cccnc4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C22H29N5O2/c1-2-5-20(28)27-11-8-19-18(15-27)22(29)25-21(24-19)17-7-4-10-26(14-17)13-16-6-3-9-23-12-16/h3,6,9,12,17H,2,4-5,7-8,10-11,13-15H2,1H3,(H,24,25,29)
InChIKeyHLZJFZGFGOBLDF-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.23
Rot. Bonds5

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

6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796114) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796114
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc(C3CCCN(Cc4cccnc4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C22H29N5O2/c1-2-5-20(28)27-11-8-19-18(15-27)22(29)25-21(24-19)17-7-4-10-26(14-17)13-16-6-3-9-23-12-16/h3,6,9,12,17H,2,4-5,7-8,10-11,13-15H2,1H3,(H,24,25,29)
InChIKeyHLZJFZGFGOBLDF-UHFFFAOYSA-N
XLogP2.23
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-(3-cyclopentylpropanoyl)pyrrolidin-3-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136797218
2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682084
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735552
6-butanoyl-2-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795701
6-(cyclopropanecarbonyl)-2-[(3R)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735309
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891428
2-[(3S)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860745
2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681577
2-[(3S)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892219
2-[(3R)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892218
2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158780

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796114) is 6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCC(=O)N1CCc2nc(C3CCCN(Cc4cccnc4)C3)[nH]c(=O)c2C1.
What is the InChIKey of 6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HLZJFZGFGOBLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-5-20(28)27-11-8-19-18(15-27)22(29)25-21(24-19)17-7-4-10-26(14-17)13-16-6-3-9-23-12-16/h3,6,9,12,17H,2,4-5,7-8,10-11,13-15H2,1H3,(H,24,25,29).
What are the key properties of 6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 395.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).