(4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one

C21H29N5O3 — CID 92591186

IUPAC(4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one
SMILESCCN1C[C@@H](C(=O)N2CCc3nc([C@H]4CCCCN4C(C)=O)ncc3C2)CC1=O
InChIInChI=1S/C21H29N5O3/c1-3-24-12-15(10-19(24)28)21(29)25-9-7-17-16(13-25)11-22-20(23-17)18-6-4-5-8-26(18)14(2)27/h11,15,18H,3-10,12-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyKPWUWPYJPPNMTB-MAUKXSAKSA-N
MW399.50 g/mol
LogP1.30
Rot. Bonds3

About (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one

(4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one (PubChem CID 92591186) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one
PubChem CID92591186
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one
SMILESCCN1C[C@@H](C(=O)N2CCc3nc([C@H]4CCCCN4C(C)=O)ncc3C2)CC1=O
InChIInChI=1S/C21H29N5O3/c1-3-24-12-15(10-19(24)28)21(29)25-9-7-17-16(13-25)11-22-20(23-17)18-6-4-5-8-26(18)14(2)27/h11,15,18H,3-10,12-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyKPWUWPYJPPNMTB-MAUKXSAKSA-N
XLogP1.30
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one with MolForge

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Related Compounds

(4S)-4-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 92549527
1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
CID 110240662
1-[2-[(2R)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92549532
1-[2-[1-(cyclobutanecarbonyl)piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110240476
1-[2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 98135305
1-[(2S)-2-[6-(6-methoxypyridine-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549227
1-[2-[(2S)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2-fluorophenyl)ethanone
CID 92549226
1-[2-[6-(5-propyl-1,2-oxazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110240681
1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylethanone
CID 92549152
(4R)-1-cyclopentyl-4-[2-[(2R)-1-methylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one
CID 95856716
1-[2-[6-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110240675
1-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 92562774

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one (CID 92591186) is (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one is CCN1C[C@@H](C(=O)N2CCc3nc([C@H]4CCCCN4C(C)=O)ncc3C2)CC1=O.
What is the InChIKey of (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one?
The InChIKey is KPWUWPYJPPNMTB-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-3-24-12-15(10-19(24)28)21(29)25-9-7-17-16(13-25)11-22-20(23-17)18-6-4-5-8-26(18)14(2)27/h11,15,18H,3-10,12-13H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one?
(4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one has a molecular weight of 399.50 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1-ethylpyrrolidin-2-one is sourced from PubChem (CID 92591186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).