(3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one

C21H28N6O2 — CID 92581766

IUPAC(3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one
SMILESCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)C[C@@H](C)n3ccnc3)ncc2C1
InChIInChI=1S/C21H28N6O2/c1-15(26-10-7-22-14-26)11-20(29)27-8-4-3-5-19(27)21-23-12-17-13-25(16(2)28)9-6-18(17)24-21/h7,10,12,14-15,19H,3-6,8-9,11,13H2,1-2H3/t15-,19-/m1/s1
InChIKeyWYAPHVQCTMITID-DNVCBOLYSA-N
MW396.50 g/mol
LogP2.28
Rot. Bonds4

About (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one

(3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one (PubChem CID 92581766) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one
PubChem CID92581766
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one
SMILESCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)C[C@@H](C)n3ccnc3)ncc2C1
InChIInChI=1S/C21H28N6O2/c1-15(26-10-7-22-14-26)11-20(29)27-8-4-3-5-19(27)21-23-12-17-13-25(16(2)28)9-6-18(17)24-21/h7,10,12,14-15,19H,3-6,8-9,11,13H2,1-2H3/t15-,19-/m1/s1
InChIKeyWYAPHVQCTMITID-DNVCBOLYSA-N
XLogP2.28
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one with MolForge

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Related Compounds

1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one
CID 110240685
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-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 92557746
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-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 92549702
1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
CID 110240662
(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-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110240484
(2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one
CID 92562466
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
(2S)-1-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 92562645

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one?
The IUPAC name of (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one (CID 92581766) is (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one.
What is the SMILES notation for (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one?
The canonical SMILES for (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one is CC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)C[C@@H](C)n3ccnc3)ncc2C1.
What is the InChIKey of (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one?
The InChIKey is WYAPHVQCTMITID-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15(26-10-7-22-14-26)11-20(29)27-8-4-3-5-19(27)21-23-12-17-13-25(16(2)28)9-6-18(17)24-21/h7,10,12,14-15,19H,3-6,8-9,11,13H2,1-2H3/t15-,19-/m1/s1.
What are the key properties of (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one?
(3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one has a molecular weight of 396.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 92581766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).