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

C23H29FN4O3 — CID 136892024

IUPAC2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC[C@@H](Oc1ccccc1F)C(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(C)CC3)C1
InChIInChI=1S/C23H29FN4O3/c1-3-19(31-20-9-5-4-8-17(20)24)23(30)28-11-6-7-15(13-28)21-25-18-10-12-27(2)14-16(18)22(29)26-21/h4-5,8-9,15,19H,3,6-7,10-14H2,1-2H3,(H,25,26,29)/t15-,19-/m1/s1
InChIKeyLGBABQGTFJLYRI-DNVCBOLYSA-N
MW428.51 g/mol
LogP2.46
Rot. Bonds5

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

2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136892024) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136892024
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC[C@@H](Oc1ccccc1F)C(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(C)CC3)C1
InChIInChI=1S/C23H29FN4O3/c1-3-19(31-20-9-5-4-8-17(20)24)23(30)28-11-6-7-15(13-28)21-25-18-10-12-27(2)14-16(18)22(29)26-21/h4-5,8-9,15,19H,3,6-7,10-14H2,1-2H3,(H,25,26,29)/t15-,19-/m1/s1
InChIKeyLGBABQGTFJLYRI-DNVCBOLYSA-N
XLogP2.46
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-fluorobenzoyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795630
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795642
2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869431
6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 124684153
2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one
CID 136570836
6-butanoyl-2-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892271
6-[(2-methoxyphenyl)methyl]-2-[(3R)-1-[(2R)-2-methylbutanoyl]pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892042
(2R)-2-(2-fluorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 9173642
2-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869436
2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869437
2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892056

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136892024) is 2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC[C@@H](Oc1ccccc1F)C(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(C)CC3)C1.
What is the InChIKey of 2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LGBABQGTFJLYRI-DNVCBOLYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-3-19(31-20-9-5-4-8-17(20)24)23(30)28-11-6-7-15(13-28)21-25-18-10-12-27(2)14-16(18)22(29)26-21/h4-5,8-9,15,19H,3,6-7,10-14H2,1-2H3,(H,25,26,29)/t15-,19-/m1/s1.
What are the key properties of 2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 428.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136892024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).