3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C33H26N6O6 — CID 5255267

IUPAC3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C33H26N6O6/c1-5-20-8-10-24-22(14-20)30(40)36(3)16-26-28(34-18-38(24)26)32(42)44-12-7-13-45-33(43)29-27-17-37(4)31(41)23-15-21(6-2)9-11-25(23)39(27)19-35-29/h1-2,8-11,14-15,18-19H,7,12-13,16-17H2,3-4H3
InChIKeyJYRRJDFICVOODX-UHFFFAOYSA-N
MW602.61 g/mol
LogP2.60
Rot. Bonds6

About 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 5255267) has the molecular formula C33H26N6O6 and a molecular weight of 602.61 g/mol. Its IUPAC name is 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID5255267
Molecular FormulaC33H26N6O6
Molecular Weight602.61 g/mol
Exact Mass602.19
IUPAC Name3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C33H26N6O6/c1-5-20-8-10-24-22(14-20)30(40)36(3)16-26-28(34-18-38(24)26)32(42)44-12-7-13-45-33(43)29-27-17-37(4)31(41)23-15-21(6-2)9-11-25(23)39(27)19-35-29/h1-2,8-11,14-15,18-19H,7,12-13,16-17H2,3-4H3
InChIKeyJYRRJDFICVOODX-UHFFFAOYSA-N
XLogP2.60
TPSA128.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 5255267) is 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2.
What is the InChIKey of 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is JYRRJDFICVOODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O6/c1-5-20-8-10-24-22(14-20)30(40)36(3)16-26-28(34-18-38(24)26)32(42)44-12-7-13-45-33(43)29-27-17-37(4)31(41)23-15-21(6-2)9-11-25(23)39(27)19-35-29/h1-2,8-11,14-15,18-19H,7,12-13,16-17H2,3-4H3.
What are the key properties of 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 602.61 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 5255267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).