19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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

C40H54N4O3S — CID 143809128

About 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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

19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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 (PubChem CID 143809128) has the molecular formula C40H54N4O3S and a molecular weight of 670.96 g/mol. Its IUPAC name is 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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.

Molecular Properties

• Compound Name: 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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
• PubChem CID: 143809128
• Molecular Formula: C40H54N4O3S
• Molecular Weight: 670.96 g/mol
• Exact Mass: 670.39
• IUPAC Name: 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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
• SMILES: COc1ccc2c(c1)C1CC1(C(=O)N1C(C)CCC1CN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSCC(C)(C)C)cc21
• InChI: InChI=1S/C40H54N4O3S/c1-25-13-15-28(22-42(5)6)44(25)38(46)40-21-33(40)32-20-29(47-7)16-18-30(32)36-35(26-11-9-8-10-12-26)31-17-14-27(19-34(31)43(36)23-40)37(45)41-48-24-39(2,3)4/h14,16-20,25-26,28,33H,8-13,15,21-24H2,1-7H3,(H,41,45)
• InChIKey: OIMCOXKVEMNLAD-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.96
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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?

The IUPAC name of 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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 143809128) is 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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.

What is the SMILES notation for 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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?

The canonical SMILES for 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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 is COc1ccc2c(c1)C1CC1(C(=O)N1C(C)CCC1CN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSCC(C)(C)C)cc21.

What is the InChIKey of 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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?

The InChIKey is OIMCOXKVEMNLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O3S/c1-25-13-15-28(22-42(5)6)44(25)38(46)40-21-33(40)32-20-29(47-7)16-18-30(32)36-35(26-11-9-8-10-12-26)31-17-14-27(19-34(31)43(36)23-40)37(45)41-48-24-39(2,3)4/h14,16-20,25-26,28,33H,8-13,15,21-24H2,1-7H3,(H,41,45).

What are the key properties of 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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?

19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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 has a molecular weight of 670.96 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropylsulfanyl)-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 is sourced from PubChem (CID 143809128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).