19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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

C36H47N5O5S — CID 23650702

IUPAC19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C36H47N5O5S/c1-22-19-40(20-23(2)39(22)5)35(43)36-18-30(36)29-17-26(46-6)13-15-27(29)33-32(24-10-8-7-9-11-24)28-14-12-25(16-31(28)41(33)21-36)34(42)37-47(44,45)38(3)4/h12-17,22-24,30H,7-11,18-21H2,1-6H3,(H,37,42)/t22-,23+,30?,36?
InChIKeyBDIRYRDVYCQVOY-AVKWDMCDSA-N
MW661.87 g/mol
LogP4.94
Rot. Bonds6

About 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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

19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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 (PubChem CID 23650702) has the molecular formula C36H47N5O5S and a molecular weight of 661.87 g/mol. Its IUPAC name is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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.

Molecular Properties

Compound Name19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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
PubChem CID23650702
Molecular FormulaC36H47N5O5S
Molecular Weight661.87 g/mol
Exact Mass661.33
IUPAC Name19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C36H47N5O5S/c1-22-19-40(20-23(2)39(22)5)35(43)36-18-30(36)29-17-26(46-6)13-15-27(29)33-32(24-10-8-7-9-11-24)28-14-12-25(16-31(28)41(33)21-36)34(42)37-47(44,45)38(3)4/h12-17,22-24,30H,7-11,18-21H2,1-6H3,(H,37,42)/t22-,23+,30?,36?
InChIKeyBDIRYRDVYCQVOY-AVKWDMCDSA-N
XLogP4.94
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.87
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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?
The IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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 23650702) is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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.
What is the SMILES notation for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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?
The canonical SMILES for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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 is COc1ccc2c(c1)C1CC1(C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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?
The InChIKey is BDIRYRDVYCQVOY-AVKWDMCDSA-N. The full InChI is InChI=1S/C36H47N5O5S/c1-22-19-40(20-23(2)39(22)5)35(43)36-18-30(36)29-17-26(46-6)13-15-27(29)33-32(24-10-8-7-9-11-24)28-14-12-25(16-31(28)41(33)21-36)34(42)37-47(44,45)38(3)4/h12-17,22-24,30H,7-11,18-21H2,1-6H3,(H,37,42)/t22-,23+,30?,36?.
What are the key properties of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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?
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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 has a molecular weight of 661.87 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(3R,5S)-3,4,5-trimethylpiperazine-1-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 is sourced from PubChem (CID 23650702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).