19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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

C38H46N6O5S — CID 70938286

About 19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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 70938286) has the molecular formula C38H46N6O5S and a molecular weight of 698.89 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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: 70938286
• Molecular Formula: C38H46N6O5S
• Molecular Weight: 698.89 g/mol
• Exact Mass: 698.33
• IUPAC Name: 19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CN(C)C=N3)cc21
• InChI: InChI=1S/C38H46N6O5S/c1-41-18-25-10-11-26(19-41)44(25)37(46)38-17-31(38)30-16-27(49-3)12-14-28(30)35-34(23-7-5-4-6-8-23)29-13-9-24(15-32(29)43(35)21-38)36(45)40-50(47,48)33-20-42(2)22-39-33/h9,12-16,22-23,25-26,31,33H,4-8,10-11,17-21H2,1-3H3,(H,40,45)
• InChIKey: DBVBHJNMODYDER-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 116.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.89
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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 70938286) is 19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CN(C)C=N3)cc21.

What is the InChIKey of 19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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 DBVBHJNMODYDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O5S/c1-41-18-25-10-11-26(19-41)44(25)37(46)38-17-31(38)30-16-27(49-3)12-14-28(30)35-34(23-7-5-4-6-8-23)29-13-9-24(15-32(29)43(35)21-38)36(45)40-50(47,48)33-20-42(2)22-39-33/h9,12-16,22-23,25-26,31,33H,4-8,10-11,17-21H2,1-3H3,(H,40,45).

What are the key properties of 19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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 698.89 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-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 70938286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).