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

C24H29FN4O3 — CID 136892305

IUPAC7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[nH]c2=O)C1
InChIInChI=1S/C24H29FN4O3/c1-2-5-21(30)28-13-11-18-19(15-28)26-23(27-24(18)32)20-6-3-4-12-29(20)22(31)14-16-7-9-17(25)10-8-16/h7-10,20H,2-6,11-15H2,1H3,(H,26,27,32)/t20-/m1/s1
InChIKeyVBVUFIGYEMIBAA-HXUWFJFHSA-N
MW440.52 g/mol
LogP2.89
Rot. Bonds5

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

7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136892305) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136892305
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[nH]c2=O)C1
InChIInChI=1S/C24H29FN4O3/c1-2-5-21(30)28-13-11-18-19(15-28)26-23(27-24(18)32)20-6-3-4-12-29(20)22(31)14-16-7-9-17(25)10-8-16/h7-10,20H,2-6,11-15H2,1H3,(H,26,27,32)/t20-/m1/s1
InChIKeyVBVUFIGYEMIBAA-HXUWFJFHSA-N
XLogP2.89
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
7-butanoyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892307
2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892221
7-cyclopentyl-2-[(2R)-1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860873
7-methylsulfonyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850752
7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892289
7-acetyl-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774903
7-acetyl-2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796874
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
7-(cyclopropanecarbonyl)-2-[(3R)-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681393
6-(cyclopentanecarbonyl)-2-[1-(2-phenylacetyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796362

Frequently Asked Questions

What is the IUPAC name of 7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[nH]c2=O)C1.
What is the InChIKey of 7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VBVUFIGYEMIBAA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-2-5-21(30)28-13-11-18-19(15-28)26-23(27-24(18)32)20-6-3-4-12-29(20)22(31)14-16-7-9-17(25)10-8-16/h7-10,20H,2-6,11-15H2,1H3,(H,26,27,32)/t20-/m1/s1.
What are the key properties of 7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 440.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136892305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).