(9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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

C41H49N5O5S — CID 145476240

About (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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

(9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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 145476240) has the molecular formula C41H49N5O5S and a molecular weight of 723.94 g/mol. Its IUPAC name is (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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 Name: (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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: 145476240
• Molecular Formula: C41H49N5O5S
• Molecular Weight: 723.94 g/mol
• Exact Mass: 723.35
• IUPAC Name: (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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
• SMILES: COc1ccc2c(c1)C1[C@H](C)[C@]1(C(=O)N1CCN(C)CC1c1ccccc1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C41H49N5O5S/c1-26-37-33-23-30(51-5)17-19-31(33)38-36(28-14-10-7-11-15-28)32-18-16-29(39(47)42-52(49,50)43(2)3)22-34(32)46(38)25-41(26,37)40(48)45-21-20-44(4)24-35(45)27-12-8-6-9-13-27/h6,8-9,12-13,16-19,22-23,26,28,35,37H,7,10-11,14-15,20-21,24-25H2,1-5H3,(H,42,47)/t26-,35?,37?,41+/m0/s1
• InChIKey: COMOWCSYHVIZBR-UYHPYPTBSA-N
• XLogP: 6.15
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.94
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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 (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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 145476240) is (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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 (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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 (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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)C1[C@H](C)[C@]1(C(=O)N1CCN(C)CC1c1ccccc1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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 COMOWCSYHVIZBR-UYHPYPTBSA-N. The full InChI is InChI=1S/C41H49N5O5S/c1-26-37-33-23-30(51-5)17-19-31(33)38-36(28-14-10-7-11-15-28)32-18-16-29(39(47)42-52(49,50)43(2)3)22-34(32)46(38)25-41(26,37)40(48)45-21-20-44(4)24-35(45)27-12-8-6-9-13-27/h6,8-9,12-13,16-19,22-23,26,28,35,37H,7,10-11,14-15,20-21,24-25H2,1-5H3,(H,42,47)/t26-,35?,37?,41+/m0/s1.

What are the key properties of (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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?

(9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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 723.94 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-(4-methyl-2-phenylpiperazine-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 145476240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).