2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C44H32N6O5 — CID 21065279

IUPAC2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C44H32N6O5/c1-3-29-15-17-35-33(23-29)39(31-11-7-5-8-12-31)45-25-37-41(47-27-49(35)37)43(51)54-21-19-53-20-22-55-44(52)42-38-26-46-40(32-13-9-6-10-14-32)34-24-30(4-2)16-18-36(34)50(38)28-48-42/h1-2,5-18,23-24,27-28H,19-22,25-26H2
InChIKeyNSTKOSLZMSLHPO-UHFFFAOYSA-N
MW724.78 g/mol
LogP5.75
Rot. Bonds10

About 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 21065279) has the molecular formula C44H32N6O5 and a molecular weight of 724.78 g/mol. Its IUPAC name is 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID21065279
Molecular FormulaC44H32N6O5
Molecular Weight724.78 g/mol
Exact Mass724.24
IUPAC Name2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C44H32N6O5/c1-3-29-15-17-35-33(23-29)39(31-11-7-5-8-12-31)45-25-37-41(47-27-49(35)37)43(51)54-21-19-53-20-22-55-44(52)42-38-26-46-40(32-13-9-6-10-14-32)34-24-30(4-2)16-18-36(34)50(38)28-48-42/h1-2,5-18,23-24,27-28H,19-22,25-26H2
InChIKeyNSTKOSLZMSLHPO-UHFFFAOYSA-N
XLogP5.75
TPSA122.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 21065279) is 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2.
What is the InChIKey of 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is NSTKOSLZMSLHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N6O5/c1-3-29-15-17-35-33(23-29)39(31-11-7-5-8-12-31)45-25-37-41(47-27-49(35)37)43(51)54-21-19-53-20-22-55-44(52)42-38-26-46-40(32-13-9-6-10-14-32)34-24-30(4-2)16-18-36(34)50(38)28-48-42/h1-2,5-18,23-24,27-28H,19-22,25-26H2.
What are the key properties of 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 724.78 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxyethoxy]ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 21065279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).