2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid

C15H22N2O3 — CID 81345954

IUPAC2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(=O)[nH]c2c1CCCCCCCCCC2
InChIInChI=1S/C15H22N2O3/c18-14(19)13-11-9-7-5-3-1-2-4-6-8-10-12(11)16-15(20)17-13/h1-10H2,(H,18,19)(H,16,17,20)
InChIKeyPJXJVXIATGUJNU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.69
Rot. Bonds1

About 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid

2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid (PubChem CID 81345954) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid
PubChem CID81345954
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(=O)[nH]c2c1CCCCCCCCCC2
InChIInChI=1S/C15H22N2O3/c18-14(19)13-11-9-7-5-3-1-2-4-6-8-10-12(11)16-15(20)17-13/h1-10H2,(H,18,19)(H,16,17,20)
InChIKeyPJXJVXIATGUJNU-UHFFFAOYSA-N
XLogP2.69
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid (CID 81345954) is 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(=O)[nH]c2c1CCCCCCCCCC2.
What is the InChIKey of 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid?
The InChIKey is PJXJVXIATGUJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-14(19)13-11-9-7-5-3-1-2-4-6-8-10-12(11)16-15(20)17-13/h1-10H2,(H,18,19)(H,16,17,20).
What are the key properties of 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid?
2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 81345954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).