1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide

C43H42N3O2P — CID 132915446

About 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide

1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide (PubChem CID 132915446) has the molecular formula C43H42N3O2P and a molecular weight of 663.80 g/mol. Its IUPAC name is 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide
• PubChem CID: 132915446
• Molecular Formula: C43H42N3O2P
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.30
• IUPAC Name: 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)c1ccc2ccccc2c1P(c1ccccc1)c1ccccc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C43H42N3O2P/c1-3-29-28-46-25-23-31(29)26-40(46)41(36-22-24-44-39-21-19-32(48-2)27-38(36)39)45-43(47)37-20-18-30-12-10-11-17-35(30)42(37)49(33-13-6-4-7-14-33)34-15-8-5-9-16-34/h4-22,24,27,29,31,40-41H,3,23,25-26,28H2,1-2H3,(H,45,47)/t29-,31-,40-,41+/m0/s1
• InChIKey: VOJQWVKBNPGOHW-ZHJVBJJESA-N
• XLogP: 7.75
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide?

The IUPAC name of 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide (CID 132915446) is 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide.

What is the SMILES notation for 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide?

The canonical SMILES for 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)c1ccc2ccccc2c1P(c1ccccc1)c1ccccc1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide?

The InChIKey is VOJQWVKBNPGOHW-ZHJVBJJESA-N. The full InChI is InChI=1S/C43H42N3O2P/c1-3-29-28-46-25-23-31(29)26-40(46)41(36-22-24-44-39-21-19-32(48-2)27-38(36)39)45-43(47)37-20-18-30-12-10-11-17-35(30)42(37)49(33-13-6-4-7-14-33)34-15-8-5-9-16-34/h4-22,24,27,29,31,40-41H,3,23,25-26,28H2,1-2H3,(H,45,47)/t29-,31-,40-,41+/m0/s1.

What are the key properties of 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide?

1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide has a molecular weight of 663.80 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 132915446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).