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

C34H41N5O4S — CID 42623752

IUPAC12-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
SMILESCN1CC2CCC(C1)N2C(=O)C12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n12
InChIInChI=1S/C34H41N5O4S/c1-36(2)44(42,43)35-32(40)22-13-16-27-29(17-22)39-31(30(27)21-9-5-4-6-10-21)26-12-8-7-11-25(26)28-18-34(28,39)33(41)38-23-14-15-24(38)20-37(3)19-23/h7-8,11-13,16-17,21,23-24,28H,4-6,9-10,14-15,18-20H2,1-3H3,(H,35,40)
InChIKeyFECFDQPMEUVPTH-UHFFFAOYSA-N
MW615.80 g/mol
LogP4.39
Rot. Bonds5

About 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

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 (PubChem CID 42623752) has the molecular formula C34H41N5O4S and a molecular weight of 615.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID42623752
Molecular FormulaC34H41N5O4S
Molecular Weight615.80 g/mol
Exact Mass615.29
IUPAC Name12-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
SMILESCN1CC2CCC(C1)N2C(=O)C12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n12
InChIInChI=1S/C34H41N5O4S/c1-36(2)44(42,43)35-32(40)22-13-16-27-29(17-22)39-31(30(27)21-9-5-4-6-10-21)26-12-8-7-11-25(26)28-18-34(28,39)33(41)38-23-14-15-24(38)20-37(3)19-23/h7-8,11-13,16-17,21,23-24,28H,4-6,9-10,14-15,18-20H2,1-3H3,(H,35,40)
InChIKeyFECFDQPMEUVPTH-UHFFFAOYSA-N
XLogP4.39
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.80
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
CID 23658075
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
CID 24739578
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
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-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
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
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
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
13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 58765269
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)sulfonyl]-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 71052300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC2CCC(C1)N2C(=O)C12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n12.
What is the InChIKey of 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?
The InChIKey is FECFDQPMEUVPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4S/c1-36(2)44(42,43)35-32(40)22-13-16-27-29(17-22)39-31(30(27)21-9-5-4-6-10-21)26-12-8-7-11-25(26)28-18-34(28,39)33(41)38-23-14-15-24(38)20-37(3)19-23/h7-8,11-13,16-17,21,23-24,28H,4-6,9-10,14-15,18-20H2,1-3H3,(H,35,40).
What are the key properties of 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?
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 has a molecular weight of 615.80 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42623752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).