19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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

C35H43F3N4O5S — CID 71064524

About 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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

19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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 (PubChem CID 71064524) has the molecular formula C35H43F3N4O5S and a molecular weight of 688.81 g/mol. Its IUPAC name is 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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.

Molecular Properties

• Compound Name: 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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
• PubChem CID: 71064524
• Molecular Formula: C35H43F3N4O5S
• Molecular Weight: 688.81 g/mol
• Exact Mass: 688.29
• IUPAC Name: 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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
• SMILES: COc1ccc2c(c1)C1CC1(C(=O)N(C)CCN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc21
• InChI: InChI=1S/C35H43F3N4O5S/c1-40(2)15-16-41(3)33(44)34-20-28(34)27-19-24(47-4)11-13-25(27)31-30(22-8-6-5-7-9-22)26-12-10-23(18-29(26)42(31)21-34)32(43)39-48(45,46)17-14-35(36,37)38/h10-13,18-19,22,28H,5-9,14-17,20-21H2,1-4H3,(H,39,43)
• InChIKey: ZFBJBHDZSSMKAT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.81
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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?

The IUPAC name of 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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 71064524) is 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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.

What is the SMILES notation for 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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?

The canonical SMILES for 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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 is COc1ccc2c(c1)C1CC1(C(=O)N(C)CCN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc21.

What is the InChIKey of 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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?

The InChIKey is ZFBJBHDZSSMKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N4O5S/c1-40(2)15-16-41(3)33(44)34-20-28(34)27-19-24(47-4)11-13-25(27)31-30(22-8-6-5-7-9-22)26-12-10-23(18-29(26)42(31)21-34)32(43)39-48(45,46)17-14-35(36,37)38/h10-13,18-19,22,28H,5-9,14-17,20-21H2,1-4H3,(H,39,43).

What are the key properties of 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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?

19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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 has a molecular weight of 688.81 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-N-[2-(dimethylamino)ethyl]-5-methoxy-10-N-methyl-15-N-(3,3,3-trifluoropropylsulfonyl)-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 is sourced from PubChem (CID 71064524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).