19-cyclohexyl-10-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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

C36H42N4O5S — CID 70996915

About 19-cyclohexyl-10-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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 70996915) has the molecular formula C36H42N4O5S and a molecular weight of 642.82 g/mol. Its IUPAC name is 19-cyclohexyl-10-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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: 70996915
• Molecular Formula: C36H42N4O5S
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.29
• IUPAC Name: 19-cyclohexyl-10-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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(C(=O)N1CC3=NCCC1C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C36H42N4O5S/c1-21(2)46(43,44)38-34(41)23-9-11-28-31(15-23)40-20-36(35(42)39-19-24-16-25(39)13-14-37-24)18-30(36)29-17-26(45-3)10-12-27(29)33(40)32(28)22-7-5-4-6-8-22/h9-12,15,17,21-22,25,30H,4-8,13-14,16,18-20H2,1-3H3,(H,38,41)
• InChIKey: VLYHCNKCHCNWHF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 110.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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 70996915) is 19-cyclohexyl-10-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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(C(=O)N1CC3=NCCC1C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of 19-cyclohexyl-10-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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 VLYHCNKCHCNWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O5S/c1-21(2)46(43,44)38-34(41)23-9-11-28-31(15-23)40-20-36(35(42)39-19-24-16-25(39)13-14-37-24)18-30(36)29-17-26(45-3)10-12-27(29)33(40)32(28)22-7-5-4-6-8-22/h9-12,15,17,21-22,25,30H,4-8,13-14,16,18-20H2,1-3H3,(H,38,41).

What are the key properties of 19-cyclohexyl-10-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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 642.82 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-(2,6-diazabicyclo[3.2.1]oct-1-ene-6-carbonyl)-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 70996915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).