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

C22H28N4O2 — CID 136673423

IUPAC2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C22H28N4O2/c1-25-13-6-5-9-19(25)21-23-18-12-14-26(15-17(18)22(28)24-21)20(27)11-10-16-7-3-2-4-8-16/h2-4,7-8,19H,5-6,9-15H2,1H3,(H,23,24,28)/t19-/m0/s1
InChIKeyRLJXJXGTGZBCBR-IBGZPJMESA-N
MW380.49 g/mol
LogP2.44
Rot. Bonds4

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

2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136673423) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136673423
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C22H28N4O2/c1-25-13-6-5-9-19(25)21-23-18-12-14-26(15-17(18)22(28)24-21)20(27)11-10-16-7-3-2-4-8-16/h2-4,7-8,19H,5-6,9-15H2,1H3,(H,23,24,28)/t19-/m0/s1
InChIKeyRLJXJXGTGZBCBR-IBGZPJMESA-N
XLogP2.44
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
6-cyclohexyl-2-[1-(3-phenylpropanoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796262
2-benzyl-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135490052
6-(cyclopentanecarbonyl)-2-[1-(2-phenylacetyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796362
2-[(2S)-1-benzoylpiperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869518
7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774936
7-butanoyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892307
7-cyclopentyl-2-[1-(3-phenylpropanoyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796482
6-(3-phenylpropanoyl)-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136678859
7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682117
2-[(2R)-1-benzoylpiperidin-2-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136682002
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-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136673423) is 2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CN1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)CCc1ccccc1)CC2.
What is the InChIKey of 2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RLJXJXGTGZBCBR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O2/c1-25-13-6-5-9-19(25)21-23-18-12-14-26(15-17(18)22(28)24-21)20(27)11-10-16-7-3-2-4-8-16/h2-4,7-8,19H,5-6,9-15H2,1H3,(H,23,24,28)/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 380.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136673423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).