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

C25H28N4O2S — CID 136860774

IUPAC2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(Cc2cccs2)C3)cc1
InChIInChI=1S/C25H28N4O2S/c1-17-7-9-18(10-8-17)25(31)29-12-3-2-6-22(29)23-26-21-16-28(15-19-5-4-14-32-19)13-11-20(21)24(30)27-23/h4-5,7-10,14,22H,2-3,6,11-13,15-16H2,1H3,(H,26,27,30)/t22-/m1/s1
InChIKeyMZEOLJCUGJAYLX-JOCHJYFZSA-N
MW448.59 g/mol
LogP4.07
Rot. Bonds4

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

2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136860774) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136860774
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(Cc2cccs2)C3)cc1
InChIInChI=1S/C25H28N4O2S/c1-17-7-9-18(10-8-17)25(31)29-12-3-2-6-22(29)23-26-21-16-28(15-19-5-4-14-32-19)13-11-20(21)24(30)27-23/h4-5,7-10,14,22H,2-3,6,11-13,15-16H2,1H3,(H,26,27,30)/t22-/m1/s1
InChIKeyMZEOLJCUGJAYLX-JOCHJYFZSA-N
XLogP4.07
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-propanoylpiperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891941
2-[(2R)-1-propanoylpiperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891940
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-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796734
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-(4-methylbenzoyl)piperidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796458
2-[(2S)-1-benzoylpiperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681999
7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681728
6-cyclohexyl-2-[(2S)-1-(4-methylbenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860787
7-cyclohexyl-2-[(2R)-1-(2-thiophen-2-ylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681710
6-(cyclopentanecarbonyl)-2-[1-(4-methylbenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796357
7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681688

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(Cc2cccs2)C3)cc1.
What is the InChIKey of 2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MZEOLJCUGJAYLX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-17-7-9-18(10-8-17)25(31)29-12-3-2-6-22(29)23-26-21-16-28(15-19-5-4-14-32-19)13-11-20(21)24(30)27-23/h4-5,7-10,14,22H,2-3,6,11-13,15-16H2,1H3,(H,26,27,30)/t22-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 448.59 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-methylbenzoyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136860774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).