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

C30H31Cl2N3O5 — CID 134532983

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

methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate (PubChem CID 134532983) has the molecular formula C30H31Cl2N3O5 and a molecular weight of 584.50 g/mol. Its IUPAC name is methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate
• PubChem CID: 134532983
• Molecular Formula: C30H31Cl2N3O5
• Molecular Weight: 584.50 g/mol
• Exact Mass: 583.16
• IUPAC Name: methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate
• SMILES: COC(=O)c1ccc(C)c(NC(=O)N2C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c1
• InChI: InChI=1S/C30H31Cl2N3O5/c1-16-6-7-18(29(36)38-2)12-25(16)33-30(37)35-19-10-11-20(35)14-21(13-19)39-15-22-27(34-40-28(22)17-8-9-17)26-23(31)4-3-5-24(26)32/h3-7,12,17,19-21H,8-11,13-15H2,1-2H3,(H,33,37)
• InChIKey: LBHZWGSRJHQQSQ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate (CID 134532983) is methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate.

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

The canonical SMILES for methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)N2C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c1.

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

The InChIKey is LBHZWGSRJHQQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O5/c1-16-6-7-18(29(36)38-2)12-25(16)33-30(37)35-19-10-11-20(35)14-21(13-19)39-15-22-27(34-40-28(22)17-8-9-17)26-23(31)4-3-5-24(26)32/h3-7,12,17,19-21H,8-11,13-15H2,1-2H3,(H,33,37).

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

methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate has a molecular weight of 584.50 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate is sourced from PubChem (CID 134532983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).