methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate

C34H31Cl2N3O5 — CID 134480184

About methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate

methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate (PubChem CID 134480184) has the molecular formula C34H31Cl2N3O5 and a molecular weight of 632.54 g/mol. Its IUPAC name is methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate
• PubChem CID: 134480184
• Molecular Formula: C34H31Cl2N3O5
• Molecular Weight: 632.54 g/mol
• Exact Mass: 631.16
• IUPAC Name: methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate
• SMILES: COC(=O)c1ccc(NC(=O)N2C3CC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC2C3)cc1-c1ccccc1
• InChI: InChI=1S/C34H31Cl2N3O5/c1-42-33(40)25-13-12-21(14-26(25)19-6-3-2-4-7-19)37-34(41)39-22-15-23(39)17-24(16-22)43-18-27-31(38-44-32(27)20-10-11-20)30-28(35)8-5-9-29(30)36/h2-9,12-14,20,22-24H,10-11,15-18H2,1H3,(H,37,41)
• InChIKey: SFNOBCFPWASSAK-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.54
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate?

The IUPAC name of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate (CID 134480184) is methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate.

What is the SMILES notation for methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate?

The canonical SMILES for methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate is COC(=O)c1ccc(NC(=O)N2C3CC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC2C3)cc1-c1ccccc1.

What is the InChIKey of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate?

The InChIKey is SFNOBCFPWASSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N3O5/c1-42-33(40)25-13-12-21(14-26(25)19-6-3-2-4-7-19)37-34(41)39-22-15-23(39)17-24(16-22)43-18-27-31(38-44-32(27)20-10-11-20)30-28(35)8-5-9-29(30)36/h2-9,12-14,20,22-24H,10-11,15-18H2,1H3,(H,37,41).

What are the key properties of methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate?

methyl 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate has a molecular weight of 632.54 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]-2-phenylbenzoate is sourced from PubChem (CID 134480184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).