methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate

C25H22Cl2N4O5 — CID 139365002

About methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate

methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate (PubChem CID 139365002) has the molecular formula C25H22Cl2N4O5 and a molecular weight of 529.38 g/mol. Its IUPAC name is methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate
• PubChem CID: 139365002
• Molecular Formula: C25H22Cl2N4O5
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.10
• IUPAC Name: methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate
• SMILES: COC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nn1
• InChI: InChI=1S/C25H22Cl2N4O5/c1-34-25(33)18-7-8-20(29-28-18)31-13-9-14(24(31)32)19(10-13)35-11-15-22(30-36-23(15)12-5-6-12)21-16(26)3-2-4-17(21)27/h2-4,7-8,12-14,19H,5-6,9-11H2,1H3/t13-,14+,19+/m0/s1
• InChIKey: WNGXLDLSQVPUDE-IQUTYRLHSA-N
• XLogP: 4.81
• TPSA: 107.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate?

The IUPAC name of methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate (CID 139365002) is methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate.

What is the SMILES notation for methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate?

The canonical SMILES for methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nn1.

What is the InChIKey of methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate?

The InChIKey is WNGXLDLSQVPUDE-IQUTYRLHSA-N. The full InChI is InChI=1S/C25H22Cl2N4O5/c1-34-25(33)18-7-8-20(29-28-18)31-13-9-14(24(31)32)19(10-13)35-11-15-22(30-36-23(15)12-5-6-12)21-16(26)3-2-4-17(21)27/h2-4,7-8,12-14,19H,5-6,9-11H2,1H3/t13-,14+,19+/m0/s1.

What are the key properties of methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate?

methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate has a molecular weight of 529.38 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 139365002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).