3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one

C23H26N4O3 — CID 122445146

IUPAC3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3cccnc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C23H26N4O3/c1-17(18-6-3-2-4-7-18)14-20(28)26-12-9-23(30,10-13-26)15-27-16-25-19-8-5-11-24-21(19)22(27)29/h2-8,11,16-17,30H,9-10,12-15H2,1H3
InChIKeyRXMQPCBMUDPRFS-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.34
Rot. Bonds5

About 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 122445146) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
PubChem CID122445146
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3cccnc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C23H26N4O3/c1-17(18-6-3-2-4-7-18)14-20(28)26-12-9-23(30,10-13-26)15-27-16-25-19-8-5-11-24-21(19)22(27)29/h2-8,11,16-17,30H,9-10,12-15H2,1H3
InChIKeyRXMQPCBMUDPRFS-UHFFFAOYSA-N
XLogP2.34
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one (CID 122445146) is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one is CC(CC(=O)N1CCC(O)(Cn2cnc3cccnc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is RXMQPCBMUDPRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-17(18-6-3-2-4-7-18)14-20(28)26-12-9-23(30,10-13-26)15-27-16-25-19-8-5-11-24-21(19)22(27)29/h2-8,11,16-17,30H,9-10,12-15H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 406.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 122445146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).