1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde

C34H43N5O3 — CID 155063158

About 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde

1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde (PubChem CID 155063158) has the molecular formula C34H43N5O3 and a molecular weight of 569.75 g/mol. Its IUPAC name is 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde
• PubChem CID: 155063158
• Molecular Formula: C34H43N5O3
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.34
• IUPAC Name: 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde
• SMILES: O=CC1(CN(CC2CCC3(c4nc(C5CC5)no4)CCCC2C3)c2cccc(-c3nc(C4CC4)no3)c2)CCCCC1
• InChI: InChI=1S/C34H43N5O3/c40-22-33(14-2-1-3-15-33)21-39(28-8-4-6-25(18-28)31-35-29(37-41-31)23-9-10-23)20-27-13-17-34(16-5-7-26(27)19-34)32-36-30(38-42-32)24-11-12-24/h4,6,8,18,22-24,26-27H,1-3,5,7,9-17,19-21H2
• InChIKey: IVTJBOIFNCUMPN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 98.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde?

The IUPAC name of 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde (CID 155063158) is 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde.

What is the SMILES notation for 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde?

The canonical SMILES for 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde is O=CC1(CN(CC2CCC3(c4nc(C5CC5)no4)CCCC2C3)c2cccc(-c3nc(C4CC4)no3)c2)CCCCC1.

What is the InChIKey of 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde?

The InChIKey is IVTJBOIFNCUMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O3/c40-22-33(14-2-1-3-15-33)21-39(28-8-4-6-25(18-28)31-35-29(37-41-31)23-9-10-23)20-27-13-17-34(16-5-7-26(27)19-34)32-36-30(38-42-32)24-11-12-24/h4,6,8,18,22-24,26-27H,1-3,5,7,9-17,19-21H2.

What are the key properties of 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde?

1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 569.75 g/mol, XLogP of 7.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]anilino]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 155063158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).