1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea

C41H39N5OS — CID 102191762

About 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea

1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea (PubChem CID 102191762) has the molecular formula C41H39N5OS and a molecular weight of 649.86 g/mol. Its IUPAC name is 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
• PubChem CID: 102191762
• Molecular Formula: C41H39N5OS
• Molecular Weight: 649.86 g/mol
• Exact Mass: 649.29
• IUPAC Name: 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)Nc1ccc2ccccc2c1-c1c(N)ccc2ccccc12)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C41H39N5OS/c1-3-25-24-46-21-19-28(25)22-37(46)40(32-18-20-43-35-17-14-29(47-2)23-33(32)35)45-41(48)44-36-16-13-27-9-5-7-11-31(27)39(36)38-30-10-6-4-8-26(30)12-15-34(38)42/h3-18,20,23,25,28,37,40H,1,19,21-22,24,42H2,2H3,(H2,44,45,48)/t25-,28-,37+,40+/m0/s1
• InChIKey: FZJHNESXTXJKQZ-KJSIKFADSA-N
• XLogP: 8.72
• TPSA: 75.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.86
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?

The IUPAC name of 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea (CID 102191762) is 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea.

What is the SMILES notation for 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?

The canonical SMILES for 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)Nc1ccc2ccccc2c1-c1c(N)ccc2ccccc12)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?

The InChIKey is FZJHNESXTXJKQZ-KJSIKFADSA-N. The full InChI is InChI=1S/C41H39N5OS/c1-3-25-24-46-21-19-28(25)22-37(46)40(32-18-20-43-35-17-14-29(47-2)23-33(32)35)45-41(48)44-36-16-13-27-9-5-7-11-31(27)39(36)38-30-10-6-4-8-26(30)12-15-34(38)42/h3-18,20,23,25,28,37,40H,1,19,21-22,24,42H2,2H3,(H2,44,45,48)/t25-,28-,37+,40+/m0/s1.

What are the key properties of 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?

1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea has a molecular weight of 649.86 g/mol, XLogP of 8.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 102191762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).