19-cyclohexyl-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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

C35H44N4O4S — CID 145475020

About 19-cyclohexyl-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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 145475020) has the molecular formula C35H44N4O4S and a molecular weight of 616.83 g/mol. Its IUPAC name is 19-cyclohexyl-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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: 145475020
• Molecular Formula: C35H44N4O4S
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.31
• IUPAC Name: 19-cyclohexyl-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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)N1CCC(C)(O)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSN(C)C)cc21
• InChI: InChI=1S/C35H44N4O4S/c1-34(42)14-16-38(17-15-34)33(41)35-20-28(35)27-19-24(43-4)11-13-25(27)31-30(22-8-6-5-7-9-22)26-12-10-23(18-29(26)39(31)21-35)32(40)36-44-37(2)3/h10-13,18-19,22,28,42H,5-9,14-17,20-21H2,1-4H3,(H,36,40)
• InChIKey: KOHKITVPRSAHSI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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 145475020) is 19-cyclohexyl-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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)N1CCC(C)(O)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSN(C)C)cc21.

What is the InChIKey of 19-cyclohexyl-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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 KOHKITVPRSAHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4S/c1-34(42)14-16-38(17-15-34)33(41)35-20-28(35)27-19-24(43-4)11-13-25(27)31-30(22-8-6-5-7-9-22)26-12-10-23(18-29(26)39(31)21-35)32(40)36-44-37(2)3/h10-13,18-19,22,28,42H,5-9,14-17,20-21H2,1-4H3,(H,36,40).

What are the key properties of 19-cyclohexyl-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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 616.83 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-N-(dimethylaminosulfanyl)-10-(4-hydroxy-4-methylpiperidine-1-carbonyl)-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 145475020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).