2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate

C30H20N6O6 — CID 44561478

IUPAC2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate
SMILESC#Cc1ccc2c(c1)c(=O)n(C)c1c(C(=O)OCCOC(=O)c3ncn4c5ccc(C#C)cc5c(=O)n(C)c34)ncn21
InChIInChI=1S/C30H20N6O6/c1-5-17-7-9-21-19(13-17)27(37)33(3)25-23(31-15-35(21)25)29(39)41-11-12-42-30(40)24-26-34(4)28(38)20-14-18(6-2)8-10-22(20)36(26)16-32-24/h1-2,7-10,13-16H,11-12H2,3-4H3
InChIKeyHQCFOKBDGJUVDT-UHFFFAOYSA-N
MW560.53 g/mol
LogP1.66
Rot. Bonds5

About 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate

2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate (PubChem CID 44561478) has the molecular formula C30H20N6O6 and a molecular weight of 560.53 g/mol. Its IUPAC name is 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Name2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate
PubChem CID44561478
Molecular FormulaC30H20N6O6
Molecular Weight560.53 g/mol
Exact Mass560.14
IUPAC Name2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate
SMILESC#Cc1ccc2c(c1)c(=O)n(C)c1c(C(=O)OCCOC(=O)c3ncn4c5ccc(C#C)cc5c(=O)n(C)c34)ncn21
InChIInChI=1S/C30H20N6O6/c1-5-17-7-9-21-19(13-17)27(37)33(3)25-23(31-15-35(21)25)29(39)41-11-12-42-30(40)24-26-34(4)28(38)20-14-18(6-2)8-10-22(20)36(26)16-32-24/h1-2,7-10,13-16H,11-12H2,3-4H3
InChIKeyHQCFOKBDGJUVDT-UHFFFAOYSA-N
XLogP1.66
TPSA131.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-chloro-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate
CID 44561388
ethyl 5-[benzyl(methyl)carbamoyl]-7-ethynylimidazo[1,5-a]quinoline-3-carboxylate
CID 127044892
3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 51035166
ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate
CID 14460551
4,7-dimethyl-3-(2-methyl-3-pyridinyl)imidazo[1,5-a]quinazolin-5-one
CID 169253699
3-[4-(bromomethyl)triazol-1-yl]-7-fluoro-4-methylimidazo[1,5-a]quinazolin-5-one
CID 67889411
7-chloro-3-[5-[(1-hydroxycyclopropyl)methyl]triazol-1-yl]-4-methylimidazo[1,5-a]quinazolin-5-one
CID 56613088
7-fluoro-3-[4-[(1-hydroxycyclopropyl)methyl]triazol-1-yl]-4-methylimidazo[1,5-a]quinazolin-5-one
CID 56613115
9-ethynyl-2,3-bis(2-methoxyethoxy)benzimidazolo[1,2-c]quinazoline
CID 162345455
diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide
CID 18528195
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate (CID 44561478) is 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate is C#Cc1ccc2c(c1)c(=O)n(C)c1c(C(=O)OCCOC(=O)c3ncn4c5ccc(C#C)cc5c(=O)n(C)c34)ncn21.
What is the InChIKey of 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is HQCFOKBDGJUVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6O6/c1-5-17-7-9-21-19(13-17)27(37)33(3)25-23(31-15-35(21)25)29(39)41-11-12-42-30(40)24-26-34(4)28(38)20-14-18(6-2)8-10-22(20)36(26)16-32-24/h1-2,7-10,13-16H,11-12H2,3-4H3.
What are the key properties of 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate?
2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 560.53 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carbonyl)oxyethyl 7-ethynyl-4-methyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 44561478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).