14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide

C37H45N5O5S — CID 123786156

IUPAC14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide
SMILESCOc1ccc2c(c1)C1C3C(C(=O)N4C5CCC4CN(C)C5)C(C13)n1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C37H45N5O5S/c1-39(2)48(45,46)38-36(43)21-10-14-26-28(16-21)42-34(29(26)20-8-6-5-7-9-20)25-15-13-24(47-4)17-27(25)30-31-32(30)35(42)33(31)37(44)41-22-11-12-23(41)19-40(3)18-22/h10,13-17,20,22-23,30-33,35H,5-9,11-12,18-19H2,1-4H3,(H,38,43)
InChIKeyXSEXQDFWCCXIMJ-UHFFFAOYSA-N
MW671.86 g/mol
LogP4.72
Rot. Bonds6

About 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide

14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide (PubChem CID 123786156) has the molecular formula C37H45N5O5S and a molecular weight of 671.86 g/mol. Its IUPAC name is 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide.

Molecular Properties

Compound Name14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide
PubChem CID123786156
Molecular FormulaC37H45N5O5S
Molecular Weight671.86 g/mol
Exact Mass671.31
IUPAC Name14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide
SMILESCOc1ccc2c(c1)C1C3C(C(=O)N4C5CCC4CN(C)C5)C(C13)n1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C37H45N5O5S/c1-39(2)48(45,46)38-36(43)21-10-14-26-28(16-21)42-34(29(26)20-8-6-5-7-9-20)25-15-13-24(47-4)17-27(25)30-31-32(30)35(42)33(31)37(44)41-22-11-12-23(41)19-40(3)18-22/h10,13-17,20,22-23,30-33,35H,5-9,11-12,18-19H2,1-4H3,(H,38,43)
InChIKeyXSEXQDFWCCXIMJ-UHFFFAOYSA-N
XLogP4.72
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.86
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide with MolForge

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Related Compounds

(8R,10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 59837564
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 57404066
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-piperidin-1-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25151194
N-(azetidin-1-ylsulfonyl)-19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 42641492
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25018831
19-cyclohexyl-10-[3-(dimethylcarbamoyl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 75276945
(8S,10R)-19-cyclohexyl-10-(2,5-diethylpyrrolidine-1-carbonyl)-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 126513472
13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 163951014
19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-10-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide
CID 25014739
19-cyclohexyl-10-(C,N-dimethylcarbonimidoyl)-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 145476121
12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide
CID 42623752
(2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide
CID 42623826

Frequently Asked Questions

What is the IUPAC name of 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide?
The IUPAC name of 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide (CID 123786156) is 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide.
What is the SMILES notation for 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide?
The canonical SMILES for 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide is COc1ccc2c(c1)C1C3C(C(=O)N4C5CCC4CN(C)C5)C(C13)n1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide?
The InChIKey is XSEXQDFWCCXIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O5S/c1-39(2)48(45,46)38-36(43)21-10-14-26-28(16-21)42-34(29(26)20-8-6-5-7-9-20)25-15-13-24(47-4)17-27(25)30-31-32(30)35(42)33(31)37(44)41-22-11-12-23(41)19-40(3)18-22/h10,13-17,20,22-23,30-33,35H,5-9,11-12,18-19H2,1-4H3,(H,38,43).
What are the key properties of 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide?
14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide has a molecular weight of 671.86 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclohexyl-N-(dimethylsulfamoyl)-9-methoxy-3-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azahexacyclo[11.7.0.02,5.04,6.07,12.015,20]icosa-7(12),8,10,13,15(20),16,18-heptaene-18-carboxamide is sourced from PubChem (CID 123786156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).