2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate

C90H76N12O12S2 — CID 158462426

IUPAC2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
SMILESC#Cc1cc2c(s1)C(c1ccccc1C)=NC(C)c1c(OOCCOCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1C)=NC(C)c1c(OOCCOCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3C)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C47H40N6O6.C43H36N6O6S2/c1-7-33-17-19-39-37(23-33)41(35-15-11-9-13-29(35)3)50-31(5)44-43(48-25-52(39)44)47(54)57-28-56-27-55-21-22-58-59-46-45-32(6)51-42(36-16-12-10-14-30(36)4)38-24-34(8-2)18-20-40(38)53(45)26-49-46;1-7-29-19-33-40(56-29)35(31-15-11-9-13-25(31)3)46-27(5)38-37(44-21-48(33)38)43(50)53-24-52-23-51-17-18-54-55-42-39-28(6)47-36(32-16-12-10-14-26(32)4)41-34(49(39)22-45-42)20-30(8-2)57-41/h1-2,9-20,23-26,31-32H,21-22,27-28H2,3-6H3;1-2,9-16,19-22,27-28H,17-18,23-24H2,3-6H3
InChIKeyHFINQZVXAZAMKJ-UHFFFAOYSA-N
MW1581.80 g/mol
LogP15.28
Rot. Bonds24

About 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate

2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (PubChem CID 158462426) has the molecular formula C90H76N12O12S2 and a molecular weight of 1581.80 g/mol. Its IUPAC name is 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate.

Molecular Properties

Compound Name2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
PubChem CID158462426
Molecular FormulaC90H76N12O12S2
Molecular Weight1581.80 g/mol
Exact Mass1580.51
IUPAC Name2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
SMILESC#Cc1cc2c(s1)C(c1ccccc1C)=NC(C)c1c(OOCCOCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1C)=NC(C)c1c(OOCCOCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3C)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C47H40N6O6.C43H36N6O6S2/c1-7-33-17-19-39-37(23-33)41(35-15-11-9-13-29(35)3)50-31(5)44-43(48-25-52(39)44)47(54)57-28-56-27-55-21-22-58-59-46-45-32(6)51-42(36-16-12-10-14-30(36)4)38-24-34(8-2)18-20-40(38)53(45)26-49-46;1-7-29-19-33-40(56-29)35(31-15-11-9-13-25(31)3)46-27(5)38-37(44-21-48(33)38)43(50)53-24-52-23-51-17-18-54-55-42-39-28(6)47-36(32-16-12-10-14-26(32)4)41-34(49(39)22-45-42)20-30(8-2)57-41/h1-2,9-20,23-26,31-32H,21-22,27-28H2,3-6H3;1-2,9-16,19-22,27-28H,17-18,23-24H2,3-6H3
InChIKeyHFINQZVXAZAMKJ-UHFFFAOYSA-N
XLogP15.28
TPSA247.16 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.80
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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'}

Analyze 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?
The IUPAC name of 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (CID 158462426) is 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate.
What is the SMILES notation for 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?
The canonical SMILES for 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate is C#Cc1cc2c(s1)C(c1ccccc1C)=NC(C)c1c(OOCCOCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1C)=NC(C)c1c(OOCCOCOCOC(=O)c3ncn4c3C(C)N=C(c3ccccc3C)c3cc(C#C)ccc3-4)ncn1-2.
What is the InChIKey of 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?
The InChIKey is HFINQZVXAZAMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N6O6.C43H36N6O6S2/c1-7-33-17-19-39-37(23-33)41(35-15-11-9-13-29(35)3)50-31(5)44-43(48-25-52(39)44)47(54)57-28-56-27-55-21-22-58-59-46-45-32(6)51-42(36-16-12-10-14-30(36)4)38-24-34(8-2)18-20-40(38)53(45)26-49-46;1-7-29-19-33-40(56-29)35(31-15-11-9-13-25(31)3)46-27(5)38-37(44-21-48(33)38)43(50)53-24-52-23-51-17-18-54-55-42-39-28(6)47-36(32-16-12-10-14-26(32)4)41-34(49(39)22-45-42)20-30(8-2)57-41/h1-2,9-20,23-26,31-32H,21-22,27-28H2,3-6H3;1-2,9-16,19-22,27-28H,17-18,23-24H2,3-6H3.
What are the key properties of 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?
2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate has a molecular weight of 1581.80 g/mol, XLogP of 15.28, 24 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate is sourced from PubChem (CID 158462426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).