13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C40H50N8O5S — CID 46893295

IUPAC13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C40H50N8O5S/c1-24(2)48-37(36(41-43-48)40(50)47-29-13-14-30(47)23-45(5)22-29)28-18-27-19-31(53-6)15-17-32(27)38-35(25-10-8-7-9-11-25)33-16-12-26(20-34(33)46(38)21-28)39(49)42-54(51,52)44(3)4/h12,15-20,24-25,29-30H,7-11,13-14,21-23H2,1-6H3,(H,42,49)
InChIKeyGMIGOOFGAAWQSY-UHFFFAOYSA-N
MW754.96 g/mol
LogP5.55
Rot. Bonds8

About 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46893295) has the molecular formula C40H50N8O5S and a molecular weight of 754.96 g/mol. Its IUPAC name is 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID46893295
Molecular FormulaC40H50N8O5S
Molecular Weight754.96 g/mol
Exact Mass754.36
IUPAC Name13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C40H50N8O5S/c1-24(2)48-37(36(41-43-48)40(50)47-29-13-14-30(47)23-45(5)22-29)28-18-27-19-31(53-6)15-17-32(27)38-35(25-10-8-7-9-11-25)33-16-12-26(20-34(33)46(38)21-28)39(49)42-54(51,52)44(3)4/h12,15-20,24-25,29-30H,7-11,13-14,21-23H2,1-6H3,(H,42,49)
InChIKeyGMIGOOFGAAWQSY-UHFFFAOYSA-N
XLogP5.55
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46893295) is 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is GMIGOOFGAAWQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O5S/c1-24(2)48-37(36(41-43-48)40(50)47-29-13-14-30(47)23-45(5)22-29)28-18-27-19-31(53-6)15-17-32(27)38-35(25-10-8-7-9-11-25)33-16-12-26(20-34(33)46(38)21-28)39(49)42-54(51,52)44(3)4/h12,15-20,24-25,29-30H,7-11,13-14,21-23H2,1-6H3,(H,42,49).
What are the key properties of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 754.96 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 46893295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).