1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea

C29H34N4O2 — CID 166628510

IUPAC1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cc(C)cc(C)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H34N4O2/c1-5-20-17-33-11-9-21(20)15-27(33)28(32-29(34)31-22-13-18(2)12-19(3)14-22)24-8-10-30-26-7-6-23(35-4)16-25(24)26/h5-8,10,12-14,16,20-21,27-28H,1,9,11,15,17H2,2-4H3,(H2,31,32,34)/t20?,21?,27-,28-/m0/s1
InChIKeyQDMRJMCQCUBYOG-CWWNYQFUSA-N
MW470.62 g/mol
LogP5.62
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea

1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea (PubChem CID 166628510) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea
PubChem CID166628510
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cc(C)cc(C)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H34N4O2/c1-5-20-17-33-11-9-21(20)15-27(33)28(32-29(34)31-22-13-18(2)12-19(3)14-22)24-8-10-30-26-7-6-23(35-4)16-25(24)26/h5-8,10,12-14,16,20-21,27-28H,1,9,11,15,17H2,2-4H3,(H2,31,32,34)/t20?,21?,27-,28-/m0/s1
InChIKeyQDMRJMCQCUBYOG-CWWNYQFUSA-N
XLogP5.62
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea (CID 166628510) is 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea is C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cc(C)cc(C)c1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea?
The InChIKey is QDMRJMCQCUBYOG-CWWNYQFUSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-5-20-17-33-11-9-21(20)15-27(33)28(32-29(34)31-22-13-18(2)12-19(3)14-22)24-8-10-30-26-7-6-23(35-4)16-25(24)26/h5-8,10,12-14,16,20-21,27-28H,1,9,11,15,17H2,2-4H3,(H2,31,32,34)/t20?,21?,27-,28-/m0/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea?
1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea has a molecular weight of 470.62 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea is sourced from PubChem (CID 166628510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).