2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid

C27H27N3O6 — CID 68888732

IUPAC2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CCC(O)C(CCn3c(=O)[nH]c4ccccc4c3=O)C(=O)O)cc2)cn1
InChIInChI=1S/C27H27N3O6/c1-36-24-13-11-19(16-28-24)18-9-6-17(7-10-18)8-12-23(31)21(26(33)34)14-15-30-25(32)20-4-2-3-5-22(20)29-27(30)35/h2-7,9-11,13,16,21,23,31H,8,12,14-15H2,1H3,(H,29,35)(H,33,34)
InChIKeyUBJPAPVCXYCAMR-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.85
Rot. Bonds10

About 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid

2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid (PubChem CID 68888732) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
PubChem CID68888732
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CCC(O)C(CCn3c(=O)[nH]c4ccccc4c3=O)C(=O)O)cc2)cn1
InChIInChI=1S/C27H27N3O6/c1-36-24-13-11-19(16-28-24)18-9-6-17(7-10-18)8-12-23(31)21(26(33)34)14-15-30-25(32)20-4-2-3-5-22(20)29-27(30)35/h2-7,9-11,13,16,21,23,31H,8,12,14-15H2,1H3,(H,29,35)(H,33,34)
InChIKeyUBJPAPVCXYCAMR-UHFFFAOYSA-N
XLogP2.85
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
The IUPAC name of 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid (CID 68888732) is 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
The canonical SMILES for 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid is COc1ccc(-c2ccc(CCC(O)C(CCn3c(=O)[nH]c4ccccc4c3=O)C(=O)O)cc2)cn1.
What is the InChIKey of 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
The InChIKey is UBJPAPVCXYCAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-36-24-13-11-19(16-28-24)18-9-6-17(7-10-18)8-12-23(31)21(26(33)34)14-15-30-25(32)20-4-2-3-5-22(20)29-27(30)35/h2-7,9-11,13,16,21,23,31H,8,12,14-15H2,1H3,(H,29,35)(H,33,34).
What are the key properties of 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid has a molecular weight of 489.53 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid is sourced from PubChem (CID 68888732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).