7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione

C17H17N3O4 — CID 155958907

IUPAC7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
SMILESO=C(c1cccc2c1COCC2)N1CCc2c([nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C17H17N3O4/c21-15-12-4-6-20(8-14(12)18-17(23)19-15)16(22)11-3-1-2-10-5-7-24-9-13(10)11/h1-3H,4-9H2,(H2,18,19,21,23)
InChIKeyIMFIOKUCMBBERM-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.33
Rot. Bonds1

About 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione

7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 155958907) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID155958907
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
SMILESO=C(c1cccc2c1COCC2)N1CCc2c([nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C17H17N3O4/c21-15-12-4-6-20(8-14(12)18-17(23)19-15)16(22)11-3-1-2-10-5-7-24-9-13(10)11/h1-3H,4-9H2,(H2,18,19,21,23)
InChIKeyIMFIOKUCMBBERM-UHFFFAOYSA-N
XLogP0.33
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione 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 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione (CID 155958907) is 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione is O=C(c1cccc2c1COCC2)N1CCc2c([nH]c(=O)[nH]c2=O)C1.
What is the InChIKey of 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is IMFIOKUCMBBERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-15-12-4-6-20(8-14(12)18-17(23)19-15)16(22)11-3-1-2-10-5-7-24-9-13(10)11/h1-3H,4-9H2,(H2,18,19,21,23).
What are the key properties of 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione?
7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 327.34 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155958907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).