19-cyclohexyl-10-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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

C34H42N4O4S — CID 70887295

About 19-cyclohexyl-10-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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 70887295) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is 19-cyclohexyl-10-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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: 70887295
• Molecular Formula: C34H42N4O4S
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.29
• IUPAC Name: 19-cyclohexyl-10-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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: CNC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(S(=O)(=O)N2CCN4CCC2CC4)CC1c1cc(OC)ccc1-3
• InChI: InChI=1S/C34H42N4O4S/c1-35-33(39)23-8-10-27-30(18-23)37-21-34(43(40,41)38-17-16-36-14-12-24(38)13-15-36)20-29(34)28-19-25(42-2)9-11-26(28)32(37)31(27)22-6-4-3-5-7-22/h8-11,18-19,22,24,29H,3-7,12-17,20-21H2,1-2H3,(H,35,39)
• InChIKey: GQZGAYNJFMCGHA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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 70887295) is 19-cyclohexyl-10-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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 CNC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(S(=O)(=O)N2CCN4CCC2CC4)CC1c1cc(OC)ccc1-3.

What is the InChIKey of 19-cyclohexyl-10-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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 GQZGAYNJFMCGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4S/c1-35-33(39)23-8-10-27-30(18-23)37-21-34(43(40,41)38-17-16-36-14-12-24(38)13-15-36)20-29(34)28-19-25(42-2)9-11-26(28)32(37)31(27)22-6-4-3-5-7-22/h8-11,18-19,22,24,29H,3-7,12-17,20-21H2,1-2H3,(H,35,39).

What are the key properties of 19-cyclohexyl-10-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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 602.80 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-5-methoxy-N-methyl-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 70887295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).