tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate

C37H47N5O4S — CID 143427390

IUPACtert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate
SMILESC=C(NSN(C)C)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CC(NC(=O)OC(C)(C)C)C1)=Cc1cc(OC)ccc1-3
InChIInChI=1S/C37H47N5O4S/c1-23(39-47-40(5)6)25-13-15-31-32(19-25)42-20-27(35(43)41-21-28(22-41)38-36(44)46-37(2,3)4)17-26-18-29(45-7)14-16-30(26)34(42)33(31)24-11-9-8-10-12-24/h13-19,24,28,39H,1,8-12,20-22H2,2-7H3,(H,38,44)
InChIKeyLDFVAQVFURQTNJ-UHFFFAOYSA-N
MW657.88 g/mol
LogP7.18
Rot. Bonds8

About tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate (PubChem CID 143427390) has the molecular formula C37H47N5O4S and a molecular weight of 657.88 g/mol. Its IUPAC name is tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate
PubChem CID143427390
Molecular FormulaC37H47N5O4S
Molecular Weight657.88 g/mol
Exact Mass657.33
IUPAC Nametert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate
SMILESC=C(NSN(C)C)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CC(NC(=O)OC(C)(C)C)C1)=Cc1cc(OC)ccc1-3
InChIInChI=1S/C37H47N5O4S/c1-23(39-47-40(5)6)25-13-15-31-32(19-25)42-20-27(35(43)41-21-28(22-41)38-36(44)46-37(2,3)4)17-26-18-29(45-7)14-16-30(26)34(42)33(31)24-11-9-8-10-12-24/h13-19,24,28,39H,1,8-12,20-22H2,2-7H3,(H,38,44)
InChIKeyLDFVAQVFURQTNJ-UHFFFAOYSA-N
XLogP7.18
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate with MolForge

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Related Compounds

13-cyclohexyl-N-[2-(diethylamino)-2-oxoethyl]-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-N-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxamide
CID 143427696
13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427605
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58244870
1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone
CID 126714539
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59133884
methyl 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24988620
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
13-cyclohexyl-3-methoxy-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143186581
methyl 13-cyclohexyl-3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 16667262
methyl 5-[13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-oxazole-4-carboxylate
CID 25211328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate (CID 143427390) is tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate is C=C(NSN(C)C)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CC(NC(=O)OC(C)(C)C)C1)=Cc1cc(OC)ccc1-3.
What is the InChIKey of tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate?
The InChIKey is LDFVAQVFURQTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4S/c1-23(39-47-40(5)6)25-13-15-31-32(19-25)42-20-27(35(43)41-21-28(22-41)38-36(44)46-37(2,3)4)17-26-18-29(45-7)14-16-30(26)34(42)33(31)24-11-9-8-10-12-24/h13-19,24,28,39H,1,8-12,20-22H2,2-7H3,(H,38,44).
What are the key properties of tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate has a molecular weight of 657.88 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[13-cyclohexyl-10-[1-(dimethylaminosulfanylamino)ethenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carbonyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 143427390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).