19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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

C40H49N5O4S — CID 145476272

About 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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 145476272) has the molecular formula C40H49N5O4S and a molecular weight of 695.93 g/mol. Its IUPAC name is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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 Name: 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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: 145476272
• Molecular Formula: C40H49N5O4S
• Molecular Weight: 695.93 g/mol
• Exact Mass: 695.35
• IUPAC Name: 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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
• SMILES: COc1ccc2c(c1)C1CC1(CN1CCN(C)CC1c1ccccc1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C40H49N5O4S/c1-42(2)50(47,48)41-39(46)29-15-17-32-35(21-29)45-26-40(25-44-20-19-43(3)24-36(44)27-11-7-5-8-12-27)23-34(40)33-22-30(49-4)16-18-31(33)38(45)37(32)28-13-9-6-10-14-28/h5,7-8,11-12,15-18,21-22,28,34,36H,6,9-10,13-14,19-20,23-26H2,1-4H3,(H,41,46)
• InChIKey: JIHCVNDLPCRQOY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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 145476272) is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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(CN1CCN(C)CC1c1ccccc1)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-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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 JIHCVNDLPCRQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O4S/c1-42(2)50(47,48)41-39(46)29-15-17-32-35(21-29)45-26-40(25-44-20-19-43(3)24-36(44)27-11-7-5-8-12-27)23-34(40)33-22-30(49-4)16-18-31(33)38(45)37(32)28-13-9-6-10-14-28/h5,7-8,11-12,15-18,21-22,28,34,36H,6,9-10,13-14,19-20,23-26H2,1-4H3,(H,41,46).

What are the key properties of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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 695.93 g/mol, XLogP of 6.38, 8 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-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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 145476272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).