2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide

C39H50N4O6S — CID 71023447

About 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide

2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide (PubChem CID 71023447) has the molecular formula C39H50N4O6S and a molecular weight of 702.92 g/mol. Its IUPAC name is 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
• PubChem CID: 71023447
• Molecular Formula: C39H50N4O6S
• Molecular Weight: 702.92 g/mol
• Exact Mass: 702.35
• IUPAC Name: 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
• SMILES: NOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CCCCC4)cc3n2CC2(C(=O)N3C4CCCC3COC4)CC2)cc1
• InChI: InChI=1S/C39H50N4O6S/c40-49-31-17-14-27(15-18-31)36-35(26-8-3-1-4-9-26)33-19-16-28(37(44)41-50(46,47)32-12-5-2-6-13-32)22-34(33)42(36)25-39(20-21-39)38(45)43-29-10-7-11-30(43)24-48-23-29/h14-19,22,26,29-30,32H,1-13,20-21,23-25,40H2,(H,41,44)
• InChIKey: OILDTHKEZCBWDN-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.92
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

The IUPAC name of 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide (CID 71023447) is 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide.

What is the SMILES notation for 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

The canonical SMILES for 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide is NOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CCCCC4)cc3n2CC2(C(=O)N3C4CCCC3COC4)CC2)cc1.

What is the InChIKey of 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

The InChIKey is OILDTHKEZCBWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O6S/c40-49-31-17-14-27(15-18-31)36-35(26-8-3-1-4-9-26)33-19-16-28(37(44)41-50(46,47)32-12-5-2-6-13-32)22-34(33)42(36)25-39(20-21-39)38(45)43-29-10-7-11-30(43)24-48-23-29/h14-19,22,26,29-30,32H,1-13,20-21,23-25,40H2,(H,41,44).

What are the key properties of 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide?

2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide has a molecular weight of 702.92 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 71023447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).