2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid

C36H25N7O9 — CID 87091457

IUPAC2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid
SMILESCCCn1c(=O)[nH]c2ccc(C(=O)c3ncc4ccc(C(=O)OC(=O)c5ccc6cnc(C(=O)c7ccc(N)c(C(=O)O)c7)n6c5)cn34)cc2c1=O
InChIInChI=1S/C36H25N7O9/c1-2-11-41-32(46)25-13-19(6-10-27(25)40-36(41)51)29(45)31-39-15-23-8-4-21(17-43(23)31)35(50)52-34(49)20-3-7-22-14-38-30(42(22)16-20)28(44)18-5-9-26(37)24(12-18)33(47)48/h3-10,12-17H,2,11,37H2,1H3,(H,40,51)(H,47,48)
InChIKeyKAWFAKLDNGZURN-UHFFFAOYSA-N
MW699.64 g/mol
LogP3.13
Rot. Bonds9

About 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid

2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid (PubChem CID 87091457) has the molecular formula C36H25N7O9 and a molecular weight of 699.64 g/mol. Its IUPAC name is 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid
PubChem CID87091457
Molecular FormulaC36H25N7O9
Molecular Weight699.64 g/mol
Exact Mass699.17
IUPAC Name2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid
SMILESCCCn1c(=O)[nH]c2ccc(C(=O)c3ncc4ccc(C(=O)OC(=O)c5ccc6cnc(C(=O)c7ccc(N)c(C(=O)O)c7)n6c5)cn34)cc2c1=O
InChIInChI=1S/C36H25N7O9/c1-2-11-41-32(46)25-13-19(6-10-27(25)40-36(41)51)29(45)31-39-15-23-8-4-21(17-43(23)31)35(50)52-34(49)20-3-7-22-14-38-30(42(22)16-20)28(44)18-5-9-26(37)24(12-18)33(47)48/h3-10,12-17H,2,11,37H2,1H3,(H,40,51)(H,47,48)
InChIKeyKAWFAKLDNGZURN-UHFFFAOYSA-N
XLogP3.13
TPSA230.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.64
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid?
The IUPAC name of 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid (CID 87091457) is 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid?
The canonical SMILES for 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid is CCCn1c(=O)[nH]c2ccc(C(=O)c3ncc4ccc(C(=O)OC(=O)c5ccc6cnc(C(=O)c7ccc(N)c(C(=O)O)c7)n6c5)cn34)cc2c1=O.
What is the InChIKey of 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid?
The InChIKey is KAWFAKLDNGZURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N7O9/c1-2-11-41-32(46)25-13-19(6-10-27(25)40-36(41)51)29(45)31-39-15-23-8-4-21(17-43(23)31)35(50)52-34(49)20-3-7-22-14-38-30(42(22)16-20)28(44)18-5-9-26(37)24(12-18)33(47)48/h3-10,12-17H,2,11,37H2,1H3,(H,40,51)(H,47,48).
What are the key properties of 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid?
2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid has a molecular weight of 699.64 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[6-[3-(2,4-dioxo-3-propyl-1H-quinazoline-6-carbonyl)imidazo[1,5-a]pyridine-6-carbonyl]oxycarbonylimidazo[1,5-a]pyridine-3-carbonyl]benzoic acid is sourced from PubChem (CID 87091457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).