tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C43H52N4O8S — CID 58244779

IUPACtert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOc1ccc2c(c1)C=C(C(=O)CCCN(C)CCN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C43H52N4O8S/c1-43(2,3)55-42(49)30-18-20-35-37(27-30)46-28-32(25-31-26-33(54-6)19-21-34(31)41(46)40(35)29-13-8-7-9-14-29)38(48)16-12-22-44(4)23-24-45(5)56(52,53)39-17-11-10-15-36(39)47(50)51/h10-11,15,17-21,25-27,29H,7-9,12-14,16,22-24,28H2,1-6H3
InChIKeySXUYAKXIQOBVOG-UHFFFAOYSA-N
MW784.98 g/mol
LogP8.23
Rot. Bonds14

About tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 58244779) has the molecular formula C43H52N4O8S and a molecular weight of 784.98 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID58244779
Molecular FormulaC43H52N4O8S
Molecular Weight784.98 g/mol
Exact Mass784.35
IUPAC Nametert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOc1ccc2c(c1)C=C(C(=O)CCCN(C)CCN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C43H52N4O8S/c1-43(2,3)55-42(49)30-18-20-35-37(27-30)46-28-32(25-31-26-33(54-6)19-21-34(31)41(46)40(35)29-13-8-7-9-14-29)38(48)16-12-22-44(4)23-24-45(5)56(52,53)39-17-11-10-15-36(39)47(50)51/h10-11,15,17-21,25-27,29H,7-9,12-14,16,22-24,28H2,1-6H3
InChIKeySXUYAKXIQOBVOG-UHFFFAOYSA-N
XLogP8.23
TPSA141.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.98
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl(sulfamoyl)amino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl(sulfamoyl)amino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 160939923
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-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59837546
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
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
tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine
CID 159527220
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
methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate
CID 58317810
13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 143923203
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylate
CID 160646009
tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide
CID 143770696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 58244779) is tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COc1ccc2c(c1)C=C(C(=O)CCCN(C)CCN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is SXUYAKXIQOBVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O8S/c1-43(2,3)55-42(49)30-18-20-35-37(27-30)46-28-32(25-31-26-33(54-6)19-21-34(31)41(46)40(35)29-13-8-7-9-14-29)38(48)16-12-22-44(4)23-24-45(5)56(52,53)39-17-11-10-15-36(39)47(50)51/h10-11,15,17-21,25-27,29H,7-9,12-14,16,22-24,28H2,1-6H3.
What are the key properties of tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 784.98 g/mol, XLogP of 8.23, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 58244779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).