3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

C34H27FN4O6 — CID 56597650

IUPAC3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESCCCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)O)c4)c4ccccn34)ccc21
InChIInChI=1S/C34H27FN4O6/c1-2-15-38-27-14-9-22(20-26(27)32(41)39(34(38)44)17-18-45-25-12-10-24(35)11-13-25)30(40)31-36-29(28-8-3-4-16-37(28)31)21-6-5-7-23(19-21)33(42)43/h3-14,16,19-20H,2,15,17-18H2,1H3,(H,42,43)
InChIKeyNIPDGJIHQVOECB-UHFFFAOYSA-N
MW606.61 g/mol
LogP5.04
Rot. Bonds10

About 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (PubChem CID 56597650) has the molecular formula C34H27FN4O6 and a molecular weight of 606.61 g/mol. Its IUPAC name is 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
PubChem CID56597650
Molecular FormulaC34H27FN4O6
Molecular Weight606.61 g/mol
Exact Mass606.19
IUPAC Name3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESCCCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)O)c4)c4ccccn34)ccc21
InChIInChI=1S/C34H27FN4O6/c1-2-15-38-27-14-9-22(20-26(27)32(41)39(34(38)44)17-18-45-25-12-10-24(35)11-13-25)30(40)31-36-29(28-8-3-4-16-37(28)31)21-6-5-7-23(19-21)33(42)43/h3-14,16,19-20H,2,15,17-18H2,1H3,(H,42,43)
InChIKeyNIPDGJIHQVOECB-UHFFFAOYSA-N
XLogP5.04
TPSA124.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (CID 56597650) is 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is CCCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cc(C(=O)c3nc(-c4cccc(C(=O)O)c4)c4ccccn34)ccc21.
What is the InChIKey of 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The InChIKey is NIPDGJIHQVOECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN4O6/c1-2-15-38-27-14-9-22(20-26(27)32(41)39(34(38)44)17-18-45-25-12-10-24(35)11-13-25)30(40)31-36-29(28-8-3-4-16-37(28)31)21-6-5-7-23(19-21)33(42)43/h3-14,16,19-20H,2,15,17-18H2,1H3,(H,42,43).
What are the key properties of 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid has a molecular weight of 606.61 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1-propylquinazoline-6-carbonyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 56597650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).