19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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

C36H49N5O5S — CID 88849983

About 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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 88849983) has the molecular formula C36H49N5O5S and a molecular weight of 663.89 g/mol. Its IUPAC name is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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: 88849983
• Molecular Formula: C36H49N5O5S
• Molecular Weight: 663.89 g/mol
• Exact Mass: 663.35
• IUPAC Name: 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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(CON(C)CC1CCCN1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C36H49N5O5S/c1-38(2)47(43,44)37-35(42)25-13-15-29-32(18-25)41-22-36(23-46-40(4)21-26-12-9-17-39(26)3)20-31(36)30-19-27(45-5)14-16-28(30)34(41)33(29)24-10-7-6-8-11-24/h13-16,18-19,24,26,31H,6-12,17,20-23H2,1-5H3,(H,37,42)
• InChIKey: OMWCAEAUGMAWBG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.89
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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 88849983) is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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(CON(C)CC1CCCN1C)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-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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 OMWCAEAUGMAWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O5S/c1-38(2)47(43,44)37-35(42)25-13-15-29-32(18-25)41-22-36(23-46-40(4)21-26-12-9-17-39(26)3)20-31(36)30-19-27(45-5)14-16-28(30)34(41)33(29)24-10-7-6-8-11-24/h13-16,18-19,24,26,31H,6-12,17,20-23H2,1-5H3,(H,37,42).

What are the key properties of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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 663.89 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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 88849983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).