6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide

C31H34Cl2N4O6S — CID 139345484

About 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide

6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 139345484) has the molecular formula C31H34Cl2N4O6S and a molecular weight of 661.61 g/mol. Its IUPAC name is 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide
• PubChem CID: 139345484
• Molecular Formula: C31H34Cl2N4O6S
• Molecular Weight: 661.61 g/mol
• Exact Mass: 660.16
• IUPAC Name: 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide
• SMILES: C[C@H]1[C@H]2C[C@H](C[C@@H]2OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1c1ccc(C(=O)NS(=O)(=O)C2CCOCC2)cn1
• InChI: InChI=1S/C31H34Cl2N4O6S/c1-17-22-13-20(37(17)27-8-7-19(15-34-27)31(38)36-44(39,40)21-9-11-41-12-10-21)14-26(22)42-16-23-29(35-43-30(23)18-5-6-18)28-24(32)3-2-4-25(28)33/h2-4,7-8,15,17-18,20-22,26H,5-6,9-14,16H2,1H3,(H,36,38)/t17-,20+,22+,26-/m0/s1
• InChIKey: OJWLODSPMRSRTN-DVWYVKNESA-N
• XLogP: 5.73
• TPSA: 123.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide?

The IUPAC name of 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide (CID 139345484) is 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide is C[C@H]1[C@H]2C[C@H](C[C@@H]2OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1c1ccc(C(=O)NS(=O)(=O)C2CCOCC2)cn1.

What is the InChIKey of 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide?

The InChIKey is OJWLODSPMRSRTN-DVWYVKNESA-N. The full InChI is InChI=1S/C31H34Cl2N4O6S/c1-17-22-13-20(37(17)27-8-7-19(15-34-27)31(38)36-44(39,40)21-9-11-41-12-10-21)14-26(22)42-16-23-29(35-43-30(23)18-5-6-18)28-24(32)3-2-4-25(28)33/h2-4,7-8,15,17-18,20-22,26H,5-6,9-14,16H2,1H3,(H,36,38)/t17-,20+,22+,26-/m0/s1.

What are the key properties of 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide?

6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 661.61 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,3S,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 139345484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).