1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one

C18H26N4O2 — CID 95850645

IUPAC1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
SMILESCCCC(=O)N1CCc2nc([C@@H]3CCCN(C(C)=O)C3)ncc2C1
InChIInChI=1S/C18H26N4O2/c1-3-5-17(24)22-9-7-16-15(12-22)10-19-18(20-16)14-6-4-8-21(11-14)13(2)23/h10,14H,3-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyRZRCYAVUSRMDRR-CQSZACIVSA-N
MW330.43 g/mol
LogP1.89
Rot. Bonds3

About 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one

1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one (PubChem CID 95850645) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
PubChem CID95850645
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
SMILESCCCC(=O)N1CCc2nc([C@@H]3CCCN(C(C)=O)C3)ncc2C1
InChIInChI=1S/C18H26N4O2/c1-3-5-17(24)22-9-7-16-15(12-22)10-19-18(20-16)14-6-4-8-21(11-14)13(2)23/h10,14H,3-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyRZRCYAVUSRMDRR-CQSZACIVSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
CID 92579001
1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110243565
1-[(3S)-3-[6-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 124800505
1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549077
1-[2-(1-acetylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methylphenyl)ethanone
CID 110241475
1-[(3R)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 92584211
1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one
CID 92586468
(2R)-1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-piperidin-1-ylpropan-1-one
CID 92551325
1-[2-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92589353
1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 124797650
1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 110241198
1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
CID 92548920

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The IUPAC name of 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one (CID 95850645) is 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one.
What is the SMILES notation for 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The canonical SMILES for 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one is CCCC(=O)N1CCc2nc([C@@H]3CCCN(C(C)=O)C3)ncc2C1.
What is the InChIKey of 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The InChIKey is RZRCYAVUSRMDRR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-5-17(24)22-9-7-16-15(12-22)10-19-18(20-16)14-6-4-8-21(11-14)13(2)23/h10,14H,3-9,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one is sourced from PubChem (CID 95850645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).