2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H27FN4O4 — CID 136869496

IUPAC2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3cccc(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C23H27FN4O4/c1-32-14-21(30)27-10-8-18-17(13-27)23(31)26-22(25-18)19-7-2-3-9-28(19)20(29)12-15-5-4-6-16(24)11-15/h4-6,11,19H,2-3,7-10,12-14H2,1H3,(H,25,26,31)/t19-/m0/s1
InChIKeyOVMKXYBUCCOFOB-IBGZPJMESA-N
MW442.49 g/mol
LogP1.74
Rot. Bonds5

About 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136869496) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136869496
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3cccc(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C23H27FN4O4/c1-32-14-21(30)27-10-8-18-17(13-27)23(31)26-22(25-18)19-7-2-3-9-28(19)20(29)12-15-5-4-6-16(24)11-15/h4-6,11,19H,2-3,7-10,12-14H2,1H3,(H,25,26,31)/t19-/m0/s1
InChIKeyOVMKXYBUCCOFOB-IBGZPJMESA-N
XLogP1.74
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891198
2-[(2S)-1-benzoylpiperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869518
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796355
6-acetyl-2-[(2S)-1-(2-methoxyacetyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774869
6-(cyclopentanecarbonyl)-2-[1-(2-phenylacetyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796362
2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763194
2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891985
2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796830
7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892305
7-butanoyl-2-[(2S)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892304
6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892376
7-butanoyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892307

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136869496) is 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3cccc(F)c3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OVMKXYBUCCOFOB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-32-14-21(30)27-10-8-18-17(13-27)23(31)26-22(25-18)19-7-2-3-9-28(19)20(29)12-15-5-4-6-16(24)11-15/h4-6,11,19H,2-3,7-10,12-14H2,1H3,(H,25,26,31)/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 442.49 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136869496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).