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

C23H27FN4O3 — CID 136891985

IUPAC2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[nH]c2=O)C1
InChIInChI=1S/C23H27FN4O3/c1-2-20(29)27-12-10-17-18(14-27)25-22(26-23(17)31)19-5-3-4-11-28(19)21(30)13-15-6-8-16(24)9-7-15/h6-9,19H,2-5,10-14H2,1H3,(H,25,26,31)/t19-/m1/s1
InChIKeyKCFVOMXHPUBFSK-LJQANCHMSA-N
MW426.49 g/mol
LogP2.50
Rot. Bonds4

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

2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891985) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136891985
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[nH]c2=O)C1
InChIInChI=1S/C23H27FN4O3/c1-2-20(29)27-12-10-17-18(14-27)25-22(26-23(17)31)19-5-3-4-11-28(19)21(30)13-15-6-8-16(24)9-7-15/h6-9,19H,2-5,10-14H2,1H3,(H,25,26,31)/t19-/m1/s1
InChIKeyKCFVOMXHPUBFSK-LJQANCHMSA-N
XLogP2.50
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[(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-acetyl-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774903
2-[(2R)-1-(3-methoxybenzoyl)piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892005
7-(cyclopropanecarbonyl)-2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797039
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
7-propanoyl-2-[(2R)-1-(1-propylpyrazole-4-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735150
2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796636
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[nH]c2=O)C1.
What is the InChIKey of 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KCFVOMXHPUBFSK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-2-20(29)27-12-10-17-18(14-27)25-22(26-23(17)31)19-5-3-4-11-28(19)21(30)13-15-6-8-16(24)9-7-15/h6-9,19H,2-5,10-14H2,1H3,(H,25,26,31)/t19-/m1/s1.
What are the key properties of 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 426.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).