methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate

C32H37N3O5 — CID 154684142

About methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 154684142) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate
• PubChem CID: 154684142
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc5c(cnn5C)c4)(CC2)OC3)C(=O)C2CCOCC2)c1
• InChI: InChI=1S/C32H37N3O5/c1-34-28-8-7-26(19-25(28)20-33-34)32-14-12-31(13-15-32,22-40-32)21-35(30(37)24-10-16-39-17-11-24)27-5-3-4-23(18-27)6-9-29(36)38-2/h3-9,18-20,24H,10-17,21-22H2,1-2H3/b9-6+
• InChIKey: GBLORKKZXYFKPS-RMKNXTFCSA-N
• XLogP: 5.01
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate (CID 154684142) is methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc5c(cnn5C)c4)(CC2)OC3)C(=O)C2CCOCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate?

The InChIKey is GBLORKKZXYFKPS-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-34-28-8-7-26(19-25(28)20-33-34)32-14-12-31(13-15-32,22-40-32)21-35(30(37)24-10-16-39-17-11-24)27-5-3-4-23(18-27)6-9-29(36)38-2/h3-9,18-20,24H,10-17,21-22H2,1-2H3/b9-6+.

What are the key properties of methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 543.66 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 154684142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).