1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea

C41H50FN4O+ — CID 162413381

IUPAC1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea
SMILESC=CC1C[N+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCC1CC2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2ccccc12
InChIInChI=1S/C41H49FN4O/c1-8-28-26-46(25-27-21-30(40(2,3)4)24-31(22-27)41(5,6)7)20-18-29(28)23-37(46)38(35-17-19-43-36-12-10-9-11-34(35)36)45-39(47)44-33-15-13-32(42)14-16-33/h8-17,19,21-22,24,28-29,37-38H,1,18,20,23,25-26H2,2-7H3,(H-,44,45,47)/p+1/t28?,29?,37?,38-,46?/m0/s1
InChIKeyYSGYYXSNSAIEFH-REJPZXKMSA-O
MW633.88 g/mol
LogP9.44
Rot. Bonds7

About 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea

1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea (PubChem CID 162413381) has the molecular formula C41H50FN4O+ and a molecular weight of 633.88 g/mol. Its IUPAC name is 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea
PubChem CID162413381
Molecular FormulaC41H50FN4O+
Molecular Weight633.88 g/mol
Exact Mass633.40
IUPAC Name1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea
SMILESC=CC1C[N+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCC1CC2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2ccccc12
InChIInChI=1S/C41H49FN4O/c1-8-28-26-46(25-27-21-30(40(2,3)4)24-31(22-27)41(5,6)7)20-18-29(28)23-37(46)38(35-17-19-43-36-12-10-9-11-34(35)36)45-39(47)44-33-15-13-32(42)14-16-33/h8-17,19,21-22,24,28-29,37-38H,1,18,20,23,25-26H2,2-7H3,(H-,44,45,47)/p+1/t28?,29?,37?,38-,46?/m0/s1
InChIKeyYSGYYXSNSAIEFH-REJPZXKMSA-O
XLogP9.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.88
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

PF-750
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1-(2,4-Difluoro-phenyl)-3-(6,8-dimethyl-4-o-tolyl-quinolin-3-yl)-urea
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CID 44297048
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1-[4-(4-Methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea
CID 44533443
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
CID 46191573

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea (CID 162413381) is 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea is C=CC1C[N+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CCC1CC2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2ccccc12.
What is the InChIKey of 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea?
The InChIKey is YSGYYXSNSAIEFH-REJPZXKMSA-O. The full InChI is InChI=1S/C41H49FN4O/c1-8-28-26-46(25-27-21-30(40(2,3)4)24-31(22-27)41(5,6)7)20-18-29(28)23-37(46)38(35-17-19-43-36-12-10-9-11-34(35)36)45-39(47)44-33-15-13-32(42)14-16-33/h8-17,19,21-22,24,28-29,37-38H,1,18,20,23,25-26H2,2-7H3,(H-,44,45,47)/p+1/t28?,29?,37?,38-,46?/m0/s1.
What are the key properties of 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea?
1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea has a molecular weight of 633.88 g/mol, XLogP of 9.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 162413381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).