4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid

C13H16ClN5O3 — CID 175736519

IUPAC4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)(n2c(=O)n(C)c3cnc(Cl)nc32)CC1
InChIInChI=1S/C13H16ClN5O3/c1-17-5-3-13(4-6-17,10(20)21)19-9-8(18(2)12(19)22)7-15-11(14)16-9/h7H,3-6H2,1-2H3,(H,20,21)
InChIKeyDFZUTGUFSSOXAK-UHFFFAOYSA-N
MW325.76 g/mol
LogP0.29
Rot. Bonds2

About 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid

4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid (PubChem CID 175736519) has the molecular formula C13H16ClN5O3 and a molecular weight of 325.76 g/mol. Its IUPAC name is 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid
PubChem CID175736519
Molecular FormulaC13H16ClN5O3
Molecular Weight325.76 g/mol
Exact Mass325.09
IUPAC Name4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)(n2c(=O)n(C)c3cnc(Cl)nc32)CC1
InChIInChI=1S/C13H16ClN5O3/c1-17-5-3-13(4-6-17,10(20)21)19-9-8(18(2)12(19)22)7-15-11(14)16-9/h7H,3-6H2,1-2H3,(H,20,21)
InChIKeyDFZUTGUFSSOXAK-UHFFFAOYSA-N
XLogP0.29
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid (CID 175736519) is 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid is CN1CCC(C(=O)O)(n2c(=O)n(C)c3cnc(Cl)nc32)CC1.
What is the InChIKey of 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid?
The InChIKey is DFZUTGUFSSOXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O3/c1-17-5-3-13(4-6-17,10(20)21)19-9-8(18(2)12(19)22)7-15-11(14)16-9/h7H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid?
4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid has a molecular weight of 325.76 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-7-methyl-8-oxopurin-9-yl)-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 175736519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).