1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid

C16H21N3O4 — CID 136552711

IUPAC1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCc3nc[nH]c(=O)c3C2)CCCCCC1
InChIInChI=1S/C16H21N3O4/c20-13-11-9-19(8-5-12(11)17-10-18-13)14(21)16(15(22)23)6-3-1-2-4-7-16/h10H,1-9H2,(H,22,23)(H,17,18,20)
InChIKeySHQIATZWMLINPE-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.08
Rot. Bonds2

About 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid

1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid (PubChem CID 136552711) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid
PubChem CID136552711
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCc3nc[nH]c(=O)c3C2)CCCCCC1
InChIInChI=1S/C16H21N3O4/c20-13-11-9-19(8-5-12(11)17-10-18-13)14(21)16(15(22)23)6-3-1-2-4-7-16/h10H,1-9H2,(H,22,23)(H,17,18,20)
InChIKeySHQIATZWMLINPE-UHFFFAOYSA-N
XLogP1.08
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid (CID 136552711) is 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCc3nc[nH]c(=O)c3C2)CCCCCC1.
What is the InChIKey of 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid?
The InChIKey is SHQIATZWMLINPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-13-11-9-19(8-5-12(11)17-10-18-13)14(21)16(15(22)23)6-3-1-2-4-7-16/h10H,1-9H2,(H,22,23)(H,17,18,20).
What are the key properties of 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid?
1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 136552711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).