6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid

C31H29Cl2N3O3 — CID 165146941

About 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid

6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid (PubChem CID 165146941) has the molecular formula C31H29Cl2N3O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid
• PubChem CID: 165146941
• Molecular Formula: C31H29Cl2N3O3
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.16
• IUPAC Name: 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2cc(NC3CC4CCC(C3)N4Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2c1
• InChI: InChI=1S/C31H29Cl2N3O3/c32-26-2-1-3-27(33)28(26)29-25(30(39-35-29)17-4-5-17)16-36-23-10-11-24(36)15-22(14-23)34-21-9-8-18-12-20(31(37)38)7-6-19(18)13-21/h1-3,6-9,12-13,17,22-24,34H,4-5,10-11,14-16H2,(H,37,38)
• InChIKey: ABSUXWKRQPVPGG-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 78.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid?

The IUPAC name of 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid (CID 165146941) is 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid.

What is the SMILES notation for 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid?

The canonical SMILES for 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(NC3CC4CCC(C3)N4Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2c1.

What is the InChIKey of 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid?

The InChIKey is ABSUXWKRQPVPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O3/c32-26-2-1-3-27(33)28(26)29-25(30(39-35-29)17-4-5-17)16-36-23-10-11-24(36)15-22(14-23)34-21-9-8-18-12-20(31(37)38)7-6-19(18)13-21/h1-3,6-9,12-13,17,22-24,34H,4-5,10-11,14-16H2,(H,37,38).

What are the key properties of 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid?

6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid has a molecular weight of 562.50 g/mol, XLogP of 7.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 165146941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).