methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate

C34H32Cl2N4O5 — CID 134528984

About methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate

methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate (PubChem CID 134528984) has the molecular formula C34H32Cl2N4O5 and a molecular weight of 647.56 g/mol. Its IUPAC name is methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate
• PubChem CID: 134528984
• Molecular Formula: C34H32Cl2N4O5
• Molecular Weight: 647.56 g/mol
• Exact Mass: 646.17
• IUPAC Name: methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate
• SMILES: COC(=O)c1ccc(NC(=O)N2C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)cc1-c1cccnc1
• InChI: InChI=1S/C34H32Cl2N4O5/c1-43-33(41)25-12-9-21(14-26(25)20-4-3-13-37-17-20)38-34(42)40-22-10-11-23(40)16-24(15-22)44-18-27-31(39-45-32(27)19-7-8-19)30-28(35)5-2-6-29(30)36/h2-6,9,12-14,17,19,22-24H,7-8,10-11,15-16,18H2,1H3,(H,38,42)
• InChIKey: VWDJSHIOFXPJPT-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.56
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate?

The IUPAC name of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate (CID 134528984) is methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate.

What is the SMILES notation for methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate?

The canonical SMILES for methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate is COC(=O)c1ccc(NC(=O)N2C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)cc1-c1cccnc1.

What is the InChIKey of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate?

The InChIKey is VWDJSHIOFXPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4O5/c1-43-33(41)25-12-9-21(14-26(25)20-4-3-13-37-17-20)38-34(42)40-22-10-11-23(40)16-24(15-22)44-18-27-31(39-45-32(27)19-7-8-19)30-28(35)5-2-6-29(30)36/h2-6,9,12-14,17,19,22-24H,7-8,10-11,15-16,18H2,1H3,(H,38,42).

What are the key properties of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate?

methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate has a molecular weight of 647.56 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-pyridin-3-ylbenzoate is sourced from PubChem (CID 134528984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).