13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C36H44N4O4 — CID 71206738

IUPAC13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESC[C@H]1CN(C(=O)C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)NCCN5CCOCC5)cc4n3C2)CCO1
InChIInChI=1S/C36H44N4O4/c1-25-23-39(17-20-44-25)36(42)29-21-27-9-5-6-10-30(27)34-33(26-7-3-2-4-8-26)31-12-11-28(22-32(31)40(34)24-29)35(41)37-13-14-38-15-18-43-19-16-38/h5-6,9-12,21-22,25-26H,2-4,7-8,13-20,23-24H2,1H3,(H,37,41)/t25-/m0/s1
InChIKeyNJRKVSHOABWFFP-VWLOTQADSA-N
MW596.77 g/mol
LogP5.06
Rot. Bonds6

About 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 71206738) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID71206738
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Name13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESC[C@H]1CN(C(=O)C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)NCCN5CCOCC5)cc4n3C2)CCO1
InChIInChI=1S/C36H44N4O4/c1-25-23-39(17-20-44-25)36(42)29-21-27-9-5-6-10-30(27)34-33(26-7-3-2-4-8-26)31-12-11-28(22-32(31)40(34)24-29)35(41)37-13-14-38-15-18-43-19-16-38/h5-6,9-12,21-22,25-26H,2-4,7-8,13-20,23-24H2,1H3,(H,37,41)/t25-/m0/s1
InChIKeyNJRKVSHOABWFFP-VWLOTQADSA-N
XLogP5.06
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427262
13-cyclohexyl-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-(4-morpholin-4-ylpiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 16667167
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
13-cyclohexyl-N-hydroxy-6-(3-oxopiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371649
methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165
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-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 58940680
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371650
methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58677114
13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 16667163
6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71206736
13-cyclohexyl-3-methoxy-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143186581

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 71206738) is 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is C[C@H]1CN(C(=O)C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)NCCN5CCOCC5)cc4n3C2)CCO1.
What is the InChIKey of 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is NJRKVSHOABWFFP-VWLOTQADSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-25-23-39(17-20-44-25)36(42)29-21-27-9-5-6-10-30(27)34-33(26-7-3-2-4-8-26)31-12-11-28(22-32(31)40(34)24-29)35(41)37-13-14-38-15-18-43-19-16-38/h5-6,9-12,21-22,25-26H,2-4,7-8,13-20,23-24H2,1H3,(H,37,41)/t25-/m0/s1.
What are the key properties of 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 596.77 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 71206738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).