2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C44H34N6O5 — CID 58828388

IUPAC2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1C)=NCc1c(OOCCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C44H34N6O5/c1-5-30-15-17-36-34(21-30)40(32-13-9-7-11-28(32)3)45-23-38-42(47-25-49(36)38)44(51)53-27-52-19-20-54-55-43-39-24-46-41(33-14-10-8-12-29(33)4)35-22-31(6-2)16-18-37(35)50(39)26-48-43/h1-2,7-18,21-22,25-26H,19-20,23-24,27H2,3-4H3
InChIKeyNYRJYXGDBFXZIM-UHFFFAOYSA-N
MW726.79 g/mol
LogP6.48
Rot. Bonds10

About 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 58828388) has the molecular formula C44H34N6O5 and a molecular weight of 726.79 g/mol. Its IUPAC name is 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID58828388
Molecular FormulaC44H34N6O5
Molecular Weight726.79 g/mol
Exact Mass726.26
IUPAC Name2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1C)=NCc1c(OOCCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C44H34N6O5/c1-5-30-15-17-36-34(21-30)40(32-13-9-7-11-28(32)3)45-23-38-42(47-25-49(36)38)44(51)53-27-52-19-20-54-55-43-39-24-46-41(33-14-10-8-12-29(33)4)35-22-31(6-2)16-18-37(35)50(39)26-48-43/h1-2,7-18,21-22,25-26H,19-20,23-24,27H2,3-4H3
InChIKeyNYRJYXGDBFXZIM-UHFFFAOYSA-N
XLogP6.48
TPSA114.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.79
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 58828388) is 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccc1C)=NCc1c(OOCCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3cc(C#C)ccc3-4)ncn1-2.
What is the InChIKey of 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is NYRJYXGDBFXZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N6O5/c1-5-30-15-17-36-34(21-30)40(32-13-9-7-11-28(32)3)45-23-38-42(47-25-49(36)38)44(51)53-27-52-19-20-54-55-43-39-24-46-41(33-14-10-8-12-29(33)4)35-22-31(6-2)16-18-37(35)50(39)26-48-43/h1-2,7-18,21-22,25-26H,19-20,23-24,27H2,3-4H3.
What are the key properties of 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 726.79 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethyl 8-ethynyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 58828388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).