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

C34H42N4O6S — CID 58676993

IUPAC13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)N1C[C@@H](C)O[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C34H42N4O6S/c1-21-18-37(19-22(2)44-21)34(40)26-15-25-16-27(43-5)12-14-28(25)32-31(23-9-7-6-8-10-23)29-13-11-24(17-30(29)38(32)20-26)33(39)35-45(41,42)36(3)4/h11-17,21-23H,6-10,18-20H2,1-5H3,(H,35,39)/t21-,22+
InChIKeyNYOZUGKYICQHJI-SZPZYZBQSA-N
MW634.80 g/mol
LogP4.93
Rot. Bonds6

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

13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 58676993) has the molecular formula C34H42N4O6S and a molecular weight of 634.80 g/mol. Its IUPAC name is 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID58676993
Molecular FormulaC34H42N4O6S
Molecular Weight634.80 g/mol
Exact Mass634.28
IUPAC Name13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)N1C[C@@H](C)O[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C34H42N4O6S/c1-21-18-37(19-22(2)44-21)34(40)26-15-25-16-27(43-5)12-14-28(25)32-31(23-9-7-6-8-10-23)29-13-11-24(17-30(29)38(32)20-26)33(39)35-45(41,42)36(3)4/h11-17,21-23H,6-10,18-20H2,1-5H3,(H,35,39)/t21-,22+
InChIKeyNYOZUGKYICQHJI-SZPZYZBQSA-N
XLogP4.93
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.80
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 58676993) is 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(C(=O)N1C[C@@H](C)O[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is NYOZUGKYICQHJI-SZPZYZBQSA-N. The full InChI is InChI=1S/C34H42N4O6S/c1-21-18-37(19-22(2)44-21)34(40)26-15-25-16-27(43-5)12-14-28(25)32-31(23-9-7-6-8-10-23)29-13-11-24(17-30(29)38(32)20-26)33(39)35-45(41,42)36(3)4/h11-17,21-23H,6-10,18-20H2,1-5H3,(H,35,39)/t21-,22+.
What are the key properties of 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 634.80 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 58676993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).