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

C32H34Cl2N2O4 — CID 139345690

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

ethyl 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 139345690) has the molecular formula C32H34Cl2N2O4 and a molecular weight of 581.54 g/mol. Its IUPAC name is ethyl 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• PubChem CID: 139345690
• Molecular Formula: C32H34Cl2N2O4
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.19
• IUPAC Name: ethyl 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• SMILES: CCOC(=O)C1CCc2cc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2C1
• InChI: InChI=1S/C32H34Cl2N2O4/c1-2-38-32(37)21-9-8-20-13-23(11-10-19(20)12-21)36-16-22-14-24(36)15-28(22)39-17-25-30(35-40-31(25)18-6-7-18)29-26(33)4-3-5-27(29)34/h3-5,10-11,13,18,21-22,24,28H,2,6-9,12,14-17H2,1H3/t21?,22-,24-,28+/m0/s1
• InChIKey: FUTMUVYEZQGIIG-CEWWRZJHSA-N
• XLogP: 7.38
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 139345690) is ethyl 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

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

The canonical SMILES for ethyl 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCOC(=O)C1CCc2cc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2C1.

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

The InChIKey is FUTMUVYEZQGIIG-CEWWRZJHSA-N. The full InChI is InChI=1S/C32H34Cl2N2O4/c1-2-38-32(37)21-9-8-20-13-23(11-10-19(20)12-21)36-16-22-14-24(36)15-28(22)39-17-25-30(35-40-31(25)18-6-7-18)29-26(33)4-3-5-27(29)34/h3-5,10-11,13,18,21-22,24,28H,2,6-9,12,14-17H2,1H3/t21?,22-,24-,28+/m0/s1.

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

ethyl 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 581.54 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 139345690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).