(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C30H37N2O5+ — CID 101457921

About (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 101457921) has the molecular formula C30H37N2O5+ and a molecular weight of 505.64 g/mol. Its IUPAC name is (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 101457921
• Molecular Formula: C30H37N2O5+
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.27
• IUPAC Name: (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=C[C@H]1C[N@+]2(Cc3cc(OC)c(OC)c(OC)c3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C30H37N2O5/c1-6-20-18-32(17-19-13-27(35-3)30(37-5)28(14-19)36-4)12-10-21(20)15-26(32)29(33)23-9-11-31-25-8-7-22(34-2)16-24(23)25/h6-9,11,13-14,16,20-21,26,29,33H,1,10,12,15,17-18H2,2-5H3/q+1/t20-,21-,26+,29+,32+/m0/s1
• InChIKey: DNASIGIQVFWSBC-KBNQXEQGSA-N
• XLogP: 4.91
• TPSA: 70.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 101457921) is (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1C[N@+]2(Cc3cc(OC)c(OC)c(OC)c3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is DNASIGIQVFWSBC-KBNQXEQGSA-N. The full InChI is InChI=1S/C30H37N2O5/c1-6-20-18-32(17-19-13-27(35-3)30(37-5)28(14-19)36-4)12-10-21(20)15-26(32)29(33)23-9-11-31-25-8-7-22(34-2)16-24(23)25/h6-9,11,13-14,16,20-21,26,29,33H,1,10,12,15,17-18H2,2-5H3/q+1/t20-,21-,26+,29+,32+/m0/s1.

What are the key properties of (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

(R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 505.64 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 101457921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).