13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C40H52N8O5S — CID 46893293

IUPAC13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C40H52N8O5S/c1-24(2)48-37(36(41-43-48)40(50)46-21-25(3)45(7)26(4)22-46)30-18-29-19-31(53-8)15-17-32(29)38-35(27-12-10-9-11-13-27)33-16-14-28(20-34(33)47(38)23-30)39(49)42-54(51,52)44(5)6/h14-20,24-27H,9-13,21-23H2,1-8H3,(H,42,49)/t25-,26+
InChIKeyRWCUSVQINILIFT-WMPKNSHKSA-N
MW756.97 g/mol
LogP5.79
Rot. Bonds8

About 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46893293) has the molecular formula C40H52N8O5S and a molecular weight of 756.97 g/mol. Its IUPAC name is 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID46893293
Molecular FormulaC40H52N8O5S
Molecular Weight756.97 g/mol
Exact Mass756.38
IUPAC Name13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C40H52N8O5S/c1-24(2)48-37(36(41-43-48)40(50)46-21-25(3)45(7)26(4)22-46)30-18-29-19-31(53-8)15-17-32(29)38-35(27-12-10-9-11-13-27)33-16-14-28(20-34(33)47(38)23-30)39(49)42-54(51,52)44(5)6/h14-20,24-27H,9-13,21-23H2,1-8H3,(H,42,49)/t25-,26+
InChIKeyRWCUSVQINILIFT-WMPKNSHKSA-N
XLogP5.79
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 55.79
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-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46893293) is 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)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-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is RWCUSVQINILIFT-WMPKNSHKSA-N. The full InChI is InChI=1S/C40H52N8O5S/c1-24(2)48-37(36(41-43-48)40(50)46-21-25(3)45(7)26(4)22-46)30-18-29-19-31(53-8)15-17-32(29)38-35(27-12-10-9-11-13-27)33-16-14-28(20-34(33)47(38)23-30)39(49)42-54(51,52)44(5)6/h14-20,24-27H,9-13,21-23H2,1-8H3,(H,42,49)/t25-,26+.
What are the key properties of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 756.97 g/mol, XLogP of 5.79, 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-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 46893293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).