10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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

C44H51N5O5S — CID 145476145

About 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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

10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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 145476145) has the molecular formula C44H51N5O5S and a molecular weight of 761.99 g/mol. Its IUPAC name is 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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: 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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: 145476145
• Molecular Formula: C44H51N5O5S
• Molecular Weight: 761.99 g/mol
• Exact Mass: 761.36
• IUPAC Name: 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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)N1C3CCC34C(N(C)Cc3ccccc3)CC14)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C44H51N5O5S/c1-46(2)55(52,53)45-41(50)29-15-17-32-35(21-29)48-26-43(24-34(43)33-22-30(54-4)16-18-31(33)40(48)39(32)28-13-9-6-10-14-28)42(51)49-36-19-20-44(36)37(23-38(44)49)47(3)25-27-11-7-5-8-12-27/h5,7-8,11-12,15-18,21-22,28,34,36-38H,6,9-10,13-14,19-20,23-26H2,1-4H3,(H,45,50)
• InChIKey: FWCOZSPWBUEISQ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.99
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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 145476145) is 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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)N1C3CCC34C(N(C)Cc3ccccc3)CC14)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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 FWCOZSPWBUEISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N5O5S/c1-46(2)55(52,53)45-41(50)29-15-17-32-35(21-29)48-26-43(24-34(43)33-22-30(54-4)16-18-31(33)40(48)39(32)28-13-9-6-10-14-28)42(51)49-36-19-20-44(36)37(23-38(44)49)47(3)25-27-11-7-5-8-12-27/h5,7-8,11-12,15-18,21-22,28,34,36-38H,6,9-10,13-14,19-20,23-26H2,1-4H3,(H,45,50).

What are the key properties of 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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?

10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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 761.99 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[benzyl(methyl)amino]-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-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 145476145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).