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

C27H30N4O2 — CID 166634780

IUPAC1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H30N4O2/c1-3-18-17-31-14-12-19(18)15-25(31)26(30-27(32)29-20-7-5-4-6-8-20)22-11-13-28-24-10-9-21(33-2)16-23(22)24/h3-11,13,16,18-19,25-26H,1,12,14-15,17H2,2H3,(H2,29,30,32)/t18?,19?,25?,26-/m0/s1
InChIKeySOAKQSOLRWJGPU-PTYYLFHFSA-N
MW442.56 g/mol
LogP5.00
Rot. Bonds6

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

1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea (PubChem CID 166634780) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea
PubChem CID166634780
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H30N4O2/c1-3-18-17-31-14-12-19(18)15-25(31)26(30-27(32)29-20-7-5-4-6-8-20)22-11-13-28-24-10-9-21(33-2)16-23(22)24/h3-11,13,16,18-19,25-26H,1,12,14-15,17H2,2H3,(H2,29,30,32)/t18?,19?,25?,26-/m0/s1
InChIKeySOAKQSOLRWJGPU-PTYYLFHFSA-N
XLogP5.00
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.00
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-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea (CID 166634780) is 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea is C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccccc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea?
The InChIKey is SOAKQSOLRWJGPU-PTYYLFHFSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-3-18-17-31-14-12-19(18)15-25(31)26(30-27(32)29-20-7-5-4-6-8-20)22-11-13-28-24-10-9-21(33-2)16-23(22)24/h3-11,13,16,18-19,25-26H,1,12,14-15,17H2,2H3,(H2,29,30,32)/t18?,19?,25?,26-/m0/s1.
What are the key properties of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea?
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea has a molecular weight of 442.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea is sourced from PubChem (CID 166634780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).