7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C15H18ClN3O3 — CID 155497760

IUPAC7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CC[C@H](O)[C@H](CO)C2)nc2ccc(Cl)cn12
InChIInChI=1S/C15H18ClN3O3/c16-11-1-2-14-17-12(5-15(22)19(14)7-11)8-18-4-3-13(21)10(6-18)9-20/h1-2,5,7,10,13,20-21H,3-4,6,8-9H2/t10-,13-/m0/s1
InChIKeyRSXRUWIXAWLIDS-GWCFXTLKSA-N
MW323.78 g/mol
LogP0.52
Rot. Bonds3

About 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 155497760) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID155497760
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CC[C@H](O)[C@H](CO)C2)nc2ccc(Cl)cn12
InChIInChI=1S/C15H18ClN3O3/c16-11-1-2-14-17-12(5-15(22)19(14)7-11)8-18-4-3-13(21)10(6-18)9-20/h1-2,5,7,10,13,20-21H,3-4,6,8-9H2/t10-,13-/m0/s1
InChIKeyRSXRUWIXAWLIDS-GWCFXTLKSA-N
XLogP0.52
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 155497760) is 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CC[C@H](O)[C@H](CO)C2)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RSXRUWIXAWLIDS-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c16-11-1-2-14-17-12(5-15(22)19(14)7-11)8-18-4-3-13(21)10(6-18)9-20/h1-2,5,7,10,13,20-21H,3-4,6,8-9H2/t10-,13-/m0/s1.
What are the key properties of 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 323.78 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 155497760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).