1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid

C14H18N4O2 — CID 114401818

IUPAC1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ncncc3[nH]2)CCCCCC1
InChIInChI=1S/C14H18N4O2/c19-13(20)14(5-3-1-2-4-6-14)7-11-17-10-8-15-9-16-12(10)18-11/h8-9H,1-7H2,(H,19,20)(H,15,16,17,18)
InChIKeyCARPNVVTLRHPAT-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.32
Rot. Bonds3

About 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid

1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid (PubChem CID 114401818) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid
PubChem CID114401818
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ncncc3[nH]2)CCCCCC1
InChIInChI=1S/C14H18N4O2/c19-13(20)14(5-3-1-2-4-6-14)7-11-17-10-8-15-9-16-12(10)18-11/h8-9H,1-7H2,(H,19,20)(H,15,16,17,18)
InChIKeyCARPNVVTLRHPAT-UHFFFAOYSA-N
XLogP2.32
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid (CID 114401818) is 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2nc3ncncc3[nH]2)CCCCCC1.
What is the InChIKey of 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid?
The InChIKey is CARPNVVTLRHPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-13(20)14(5-3-1-2-4-6-14)7-11-17-10-8-15-9-16-12(10)18-11/h8-9H,1-7H2,(H,19,20)(H,15,16,17,18).
What are the key properties of 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid?
1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-purin-8-ylmethyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114401818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).