19-cyclohexyl-10-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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

C37H47N3O7S2 — CID 23658230

About 19-cyclohexyl-10-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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 23658230) has the molecular formula C37H47N3O7S2 and a molecular weight of 709.93 g/mol. Its IUPAC name is 19-cyclohexyl-10-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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: 23658230
• Molecular Formula: C37H47N3O7S2
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.29
• IUPAC Name: 19-cyclohexyl-10-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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(S(=O)(=O)N1C3CCC1CC(C)(O)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C37H47N3O7S2/c1-22(2)48(43,44)38-35(41)24-10-14-29-32(16-24)39-21-37(49(45,46)40-25-11-12-26(40)19-36(3,42)18-25)20-31(37)30-17-27(47-4)13-15-28(30)34(39)33(29)23-8-6-5-7-9-23/h10,13-17,22-23,25-26,31,42H,5-9,11-12,18-21H2,1-4H3,(H,38,41)
• InChIKey: ZEHOHKVGHYKRTK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 135.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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 23658230) is 19-cyclohexyl-10-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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(S(=O)(=O)N1C3CCC1CC(C)(O)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of 19-cyclohexyl-10-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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 ZEHOHKVGHYKRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O7S2/c1-22(2)48(43,44)38-35(41)24-10-14-29-32(16-24)39-21-37(49(45,46)40-25-11-12-26(40)19-36(3,42)18-25)20-31(37)30-17-27(47-4)13-15-28(30)34(39)33(29)23-8-6-5-7-9-23/h10,13-17,22-23,25-26,31,42H,5-9,11-12,18-21H2,1-4H3,(H,38,41).

What are the key properties of 19-cyclohexyl-10-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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 709.93 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-[(3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]-5-methoxy-N-propan-2-ylsulfonyl-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 23658230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).