6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C33H39N5O5S — CID 89371650

IUPAC6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCC(=O)N1CCN(C(=O)C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)NOS(=O)N(C)C)cc4n3C2)CC1
InChIInChI=1S/C33H39N5O5S/c1-22(39)36-15-17-37(18-16-36)33(41)26-19-24-11-7-8-12-27(24)31-30(23-9-5-4-6-10-23)28-14-13-25(20-29(28)38(31)21-26)32(40)34-43-44(42)35(2)3/h7-8,11-14,19-20,23H,4-6,9-10,15-18,21H2,1-3H3,(H,34,40)
InChIKeyUEKFBXDLZGBOSN-UHFFFAOYSA-N
MW617.77 g/mol
LogP4.25
Rot. Bonds6

About 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 89371650) has the molecular formula C33H39N5O5S and a molecular weight of 617.77 g/mol. Its IUPAC name is 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID89371650
Molecular FormulaC33H39N5O5S
Molecular Weight617.77 g/mol
Exact Mass617.27
IUPAC Name6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCC(=O)N1CCN(C(=O)C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)NOS(=O)N(C)C)cc4n3C2)CC1
InChIInChI=1S/C33H39N5O5S/c1-22(39)36-15-17-37(18-16-36)33(41)26-19-24-11-7-8-12-27(24)31-30(23-9-5-4-6-10-23)28-14-13-25(20-29(28)38(31)21-26)32(40)34-43-44(42)35(2)3/h7-8,11-14,19-20,23H,4-6,9-10,15-18,21H2,1-3H3,(H,34,40)
InChIKeyUEKFBXDLZGBOSN-UHFFFAOYSA-N
XLogP4.25
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.77
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165
methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427262
6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427496
13-cyclohexyl-N-hydroxy-6-(3-oxopiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371649
6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71206736
13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143427399
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
tert-butyl N-(diethylsulfamoyl)carbamate;bis(13-cyclohexyl-N-(diethylsulfamoyl)-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide);13-cyclohexyl-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;[ethyl(sulfamoyl)amino]ethane
CID 158907309
13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71206738
13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143427560
13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427450

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 89371650) is 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CC(=O)N1CCN(C(=O)C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)NOS(=O)N(C)C)cc4n3C2)CC1.
What is the InChIKey of 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is UEKFBXDLZGBOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S/c1-22(39)36-15-17-37(18-16-36)33(41)26-19-24-11-7-8-12-27(24)31-30(23-9-5-4-6-10-23)28-14-13-25(20-29(28)38(31)21-26)32(40)34-43-44(42)35(2)3/h7-8,11-14,19-20,23H,4-6,9-10,15-18,21H2,1-3H3,(H,34,40).
What are the key properties of 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 617.77 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 89371650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).