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

C34H31Cl2N3O5 — CID 134480181

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

methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.1.1]heptane-6-carbonyl]amino]-5-pyridin-3-ylbenzoate (PubChem CID 134480181) has the molecular formula C34H31Cl2N3O5 and a molecular weight of 632.54 g/mol. Its IUPAC name is methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.1.1]heptane-6-carbonyl]amino]-5-pyridin-3-ylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.1.1]heptane-6-carbonyl]amino]-5-pyridin-3-ylbenzoate
• PubChem CID: 134480181
• Molecular Formula: C34H31Cl2N3O5
• Molecular Weight: 632.54 g/mol
• Exact Mass: 631.16
• IUPAC Name: methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.1.1]heptane-6-carbonyl]amino]-5-pyridin-3-ylbenzoate
• SMILES: COC(=O)c1cc(NC(=O)C2C3CC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC2C3)cc(-c2cccnc2)c1
• InChI: InChI=1S/C34H31Cl2N3O5/c1-42-34(41)23-10-20(19-4-3-9-37-16-19)12-24(13-23)38-33(40)29-21-11-22(29)15-25(14-21)43-17-26-31(39-44-32(26)18-7-8-18)30-27(35)5-2-6-28(30)36/h2-6,9-10,12-13,16,18,21-22,25,29H,7-8,11,14-15,17H2,1H3,(H,38,40)
• InChIKey: CMWIKTSOCOXUPW-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.54
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.1.1]heptane-6-carbonyl]amino]-5-pyridin-3-ylbenzoate (CID 134480181) is methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.1.1]heptane-6-carbonyl]amino]-5-pyridin-3-ylbenzoate.

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

The canonical SMILES for methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.1.1]heptane-6-carbonyl]amino]-5-pyridin-3-ylbenzoate is COC(=O)c1cc(NC(=O)C2C3CC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC2C3)cc(-c2cccnc2)c1.

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

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

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

methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.1.1]heptane-6-carbonyl]amino]-5-pyridin-3-ylbenzoate has a molecular weight of 632.54 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]bicyclo[3.1.1]heptane-6-carbonyl]amino]-5-pyridin-3-ylbenzoate is sourced from PubChem (CID 134480181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).