3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

C32H34N4O3 — CID 132528426

About 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 132528426) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 132528426
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: C=CC1CN2CCC1CC2C(Nc1c(N[C@@H](C)c2ccccc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C32H34N4O3/c1-4-20-18-36-15-13-22(20)16-27(36)28(24-12-14-33-26-11-10-23(39-3)17-25(24)26)35-30-29(31(37)32(30)38)34-19(2)21-8-6-5-7-9-21/h4-12,14,17,19-20,22,27-28,34-35H,1,13,15-16,18H2,2-3H3/t19-,20?,22?,27?,28?/m0/s1
• InChIKey: DFBIBTFBRDOEQS-FJABJWNFSA-N
• XLogP: 5.06
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 132528426) is 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is C=CC1CN2CCC1CC2C(Nc1c(N[C@@H](C)c2ccccc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is DFBIBTFBRDOEQS-FJABJWNFSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-4-20-18-36-15-13-22(20)16-27(36)28(24-12-14-33-26-11-10-23(39-3)17-25(24)26)35-30-29(31(37)32(30)38)34-19(2)21-8-6-5-7-9-21/h4-12,14,17,19-20,22,27-28,34-35H,1,13,15-16,18H2,2-3H3/t19-,20?,22?,27?,28?/m0/s1.

What are the key properties of 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?

3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 522.65 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 132528426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).