1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C21H25ClN4O — CID 92549839

IUPAC1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(C3CCN(Cc4cccc(Cl)c4)CC3)ncc2C1
InChIInChI=1S/C21H25ClN4O/c1-15(27)26-10-7-20-18(14-26)12-23-21(24-20)17-5-8-25(9-6-17)13-16-3-2-4-19(22)11-16/h2-4,11-12,17H,5-10,13-14H2,1H3
InChIKeyNMKYXQMEKXQYFT-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.41
Rot. Bonds3

About 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92549839) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID92549839
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(C3CCN(Cc4cccc(Cl)c4)CC3)ncc2C1
InChIInChI=1S/C21H25ClN4O/c1-15(27)26-10-7-20-18(14-26)12-23-21(24-20)17-5-8-25(9-6-17)13-16-3-2-4-19(22)11-16/h2-4,11-12,17H,5-10,13-14H2,1H3
InChIKeyNMKYXQMEKXQYFT-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92549841
1-[2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92558665
1-[(3R)-3-[6-[(3-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92548939
1-[2-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92581213
1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 92549786
1-[4-[6-(3-fluorobenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549000
1-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110241769
1-[2-[1-(3-methoxybenzoyl)piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92549825
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-[4-[6-(cyclopentanecarbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92548990
1-[4-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549001
1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110241590

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92549839) is 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(C3CCN(Cc4cccc(Cl)c4)CC3)ncc2C1.
What is the InChIKey of 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is NMKYXQMEKXQYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-15(27)26-10-7-20-18(14-26)12-23-21(24-20)17-5-8-25(9-6-17)13-16-3-2-4-19(22)11-16/h2-4,11-12,17H,5-10,13-14H2,1H3.
What are the key properties of 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 384.91 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92549839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).