3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

C22H27ClN4O — CID 92607994

IUPAC3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESCN1CCC(c2ncc3c(n2)CCN(C(=O)CCc2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C22H27ClN4O/c1-26-11-8-17(9-12-26)22-24-14-18-15-27(13-10-20(18)25-22)21(28)7-4-16-2-5-19(23)6-3-16/h2-3,5-6,14,17H,4,7-13,15H2,1H3
InChIKeyFIYJKLBIFBSIGL-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.46
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 92607994) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
PubChem CID92607994
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESCN1CCC(c2ncc3c(n2)CCN(C(=O)CCc2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C22H27ClN4O/c1-26-11-8-17(9-12-26)22-24-14-18-15-27(13-10-20(18)25-22)21(28)7-4-16-2-5-19(23)6-3-16/h2-3,5-6,14,17H,4,7-13,15H2,1H3
InChIKeyFIYJKLBIFBSIGL-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 110241257
3-(4-methoxyphenyl)-1-[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 92609091
1-[2-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-phenylpropan-1-one
CID 110241432
4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
CID 92607989
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92605724
3-(4-methoxyphenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110241526
2-(4-methoxyphenyl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92607931
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-[2-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 110241688
3-(4-methoxyphenyl)-1-[2-[(2R)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92595626
3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92595625
2-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110245912

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 92607994) is 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is CN1CCC(c2ncc3c(n2)CCN(C(=O)CCc2ccc(Cl)cc2)C3)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The InChIKey is FIYJKLBIFBSIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-26-11-8-17(9-12-26)22-24-14-18-15-27(13-10-20(18)25-22)21(28)7-4-16-2-5-19(23)6-3-16/h2-3,5-6,14,17H,4,7-13,15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 398.94 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 92607994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).