1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

C29H33F3N4OS — CID 58077538

IUPAC1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESCCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12
InChIInChI=1S/C29H33F3N4OS/c1-3-19-15-36-9-7-20(19)13-26(36)27(23-6-8-33-25-5-4-18(16-37)12-24(23)25)35-28(38)34-22-11-17(2)10-21(14-22)29(30,31)32/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38)/t19?,20?,26?,27-/m1/s1
InChIKeyNSPIPZKWFFAQJK-AQJBBOSWSA-N
MW542.67 g/mol
LogP6.20
Rot. Bonds6

About 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 58077538) has the molecular formula C29H33F3N4OS and a molecular weight of 542.67 g/mol. Its IUPAC name is 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
PubChem CID58077538
Molecular FormulaC29H33F3N4OS
Molecular Weight542.67 g/mol
Exact Mass542.23
IUPAC Name1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESCCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12
InChIInChI=1S/C29H33F3N4OS/c1-3-19-15-36-9-7-20(19)13-26(36)27(23-6-8-33-25-5-4-18(16-37)12-24(23)25)35-28(38)34-22-11-17(2)10-21(14-22)29(30,31)32/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38)/t19?,20?,26?,27-/m1/s1
InChIKeyNSPIPZKWFFAQJK-AQJBBOSWSA-N
XLogP6.20
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (CID 58077538) is 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is CCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.
What is the InChIKey of 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NSPIPZKWFFAQJK-AQJBBOSWSA-N. The full InChI is InChI=1S/C29H33F3N4OS/c1-3-19-15-36-9-7-20(19)13-26(36)27(23-6-8-33-25-5-4-18(16-37)12-24(23)25)35-28(38)34-22-11-17(2)10-21(14-22)29(30,31)32/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38)/t19?,20?,26?,27-/m1/s1.
What are the key properties of 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 542.67 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 58077538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).