3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione

C26H22N6O4 — CID 17251342

IUPAC3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc(C(=O)N2CCCC2)c2c(=O)n(Cc3ccc4nonc4c3)c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C26H22N6O4/c1-16-13-19(24(33)30-11-5-6-12-30)22-23(27-16)32(18-7-3-2-4-8-18)26(35)31(25(22)34)15-17-9-10-20-21(14-17)29-36-28-20/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3
InChIKeyZGZQAESVBIZULC-UHFFFAOYSA-N
MW482.50 g/mol
LogP2.68
Rot. Bonds4

About 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione

3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 17251342) has the molecular formula C26H22N6O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID17251342
Molecular FormulaC26H22N6O4
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc(C(=O)N2CCCC2)c2c(=O)n(Cc3ccc4nonc4c3)c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C26H22N6O4/c1-16-13-19(24(33)30-11-5-6-12-30)22-23(27-16)32(18-7-3-2-4-8-18)26(35)31(25(22)34)15-17-9-10-20-21(14-17)29-36-28-20/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3
InChIKeyZGZQAESVBIZULC-UHFFFAOYSA-N
XLogP2.68
TPSA116.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-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 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 17251342) is 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione is Cc1cc(C(=O)N2CCCC2)c2c(=O)n(Cc3ccc4nonc4c3)c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZGZQAESVBIZULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4/c1-16-13-19(24(33)30-11-5-6-12-30)22-23(27-16)32(18-7-3-2-4-8-18)26(35)31(25(22)34)15-17-9-10-20-21(14-17)29-36-28-20/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3.
What are the key properties of 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione?
3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 482.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 17251342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).