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

C25H27N5O2 — CID 136681999

IUPAC2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccccc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccncc1)C2
InChIInChI=1S/C25H27N5O2/c31-24-20-11-15-29(16-18-9-12-26-13-10-18)17-21(20)27-23(28-24)22-8-4-5-14-30(22)25(32)19-6-2-1-3-7-19/h1-3,6-7,9-10,12-13,22H,4-5,8,11,14-17H2,(H,27,28,31)/t22-/m0/s1
InChIKeyYSFOPJIZZYMOOT-QFIPXVFZSA-N
MW429.52 g/mol
LogP3.09
Rot. Bonds4

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

2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136681999) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136681999
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccccc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccncc1)C2
InChIInChI=1S/C25H27N5O2/c31-24-20-11-15-29(16-18-9-12-26-13-10-18)17-21(20)27-23(28-24)22-8-4-5-14-30(22)25(32)19-6-2-1-3-7-19/h1-3,6-7,9-10,12-13,22H,4-5,8,11,14-17H2,(H,27,28,31)/t22-/m0/s1
InChIKeyYSFOPJIZZYMOOT-QFIPXVFZSA-N
XLogP3.09
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681635
2-[1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796709
2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090399
7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090397
2-cyclohexyl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867260
2-[(2R)-1-benzoylpiperidin-2-yl]-7-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681996
2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860774
2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681768
2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682425
2-[(3R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766630
2-[(2R)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681560
2-[(2R)-1-benzoylpiperidin-2-yl]-6-(pyridine-3-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136682010

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136681999) is 2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1ccccc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccncc1)C2.
What is the InChIKey of 2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YSFOPJIZZYMOOT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N5O2/c31-24-20-11-15-29(16-18-9-12-26-13-10-18)17-21(20)27-23(28-24)22-8-4-5-14-30(22)25(32)19-6-2-1-3-7-19/h1-3,6-7,9-10,12-13,22H,4-5,8,11,14-17H2,(H,27,28,31)/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 429.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136681999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).