19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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

C38H46N4O6S — CID 25142344

About 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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 25142344) has the molecular formula C38H46N4O6S and a molecular weight of 686.87 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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: 25142344
• Molecular Formula: C38H46N4O6S
• Molecular Weight: 686.87 g/mol
• Exact Mass: 686.31
• IUPAC Name: 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC3CCCO3)cc21
• InChI: InChI=1S/C38H46N4O6S/c1-40-19-25-16-26(20-40)42(25)37(44)38-18-32(38)31-17-27(47-2)11-13-29(31)35-34(23-7-4-3-5-8-23)30-12-10-24(15-33(30)41(35)22-38)36(43)39-49(45,46)21-28-9-6-14-48-28/h10-13,15,17,23,25-26,28,32H,3-9,14,16,18-22H2,1-2H3,(H,39,43)
• InChIKey: NXSPWKKOLUPRKX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.87
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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 25142344) is 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC3CCCO3)cc21.

What is the InChIKey of 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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 NXSPWKKOLUPRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O6S/c1-40-19-25-16-26(20-40)42(25)37(44)38-18-32(38)31-17-27(47-2)11-13-29(31)35-34(23-7-4-3-5-8-23)30-12-10-24(15-33(30)41(35)22-38)36(43)39-49(45,46)21-28-9-6-14-48-28/h10-13,15,17,23,25-26,28,32H,3-9,14,16,18-22H2,1-2H3,(H,39,43).

What are the key properties of 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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 686.87 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(oxolan-2-ylmethylsulfonyl)-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 25142344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).