1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea

C26H35N5OS — CID 155898827

IUPAC1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea
SMILESC=CC1CN2CC[C@@H]1CC2C(NC(=S)NCC1CCCN1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H35N5OS/c1-3-17-16-31-12-9-18(17)13-24(31)25(30-26(33)29-15-19-5-4-10-27-19)21-8-11-28-23-7-6-20(32-2)14-22(21)23/h3,6-8,11,14,17-19,24-25,27H,1,4-5,9-10,12-13,15-16H2,2H3,(H2,29,30,33)/t17?,18-,19?,24?,25?/m1/s1
InChIKeyZYFYXPKCTGTGLB-VRZWTTCCSA-N
MW465.67 g/mol
LogP3.40
Rot. Bonds7

About 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea

1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea (PubChem CID 155898827) has the molecular formula C26H35N5OS and a molecular weight of 465.67 g/mol. Its IUPAC name is 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea
PubChem CID155898827
Molecular FormulaC26H35N5OS
Molecular Weight465.67 g/mol
Exact Mass465.26
IUPAC Name1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea
SMILESC=CC1CN2CC[C@@H]1CC2C(NC(=S)NCC1CCCN1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H35N5OS/c1-3-17-16-31-12-9-18(17)13-24(31)25(30-26(33)29-15-19-5-4-10-27-19)21-8-11-28-23-7-6-20(32-2)14-22(21)23/h3,6-8,11,14,17-19,24-25,27H,1,4-5,9-10,12-13,15-16H2,2H3,(H2,29,30,33)/t17?,18-,19?,24?,25?/m1/s1
InChIKeyZYFYXPKCTGTGLB-VRZWTTCCSA-N
XLogP3.40
TPSA61.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea
CID 146013605
1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 134832944
1-(2-aminocyclohexyl)-3-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 74429488
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 102233588
1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea
CID 101209611
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 99722408
N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 102256986
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 88554290
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;trihydrate
CID 68846656

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea?
The IUPAC name of 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea (CID 155898827) is 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea is C=CC1CN2CC[C@@H]1CC2C(NC(=S)NCC1CCCN1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea?
The InChIKey is ZYFYXPKCTGTGLB-VRZWTTCCSA-N. The full InChI is InChI=1S/C26H35N5OS/c1-3-17-16-31-12-9-18(17)13-24(31)25(30-26(33)29-15-19-5-4-10-27-19)21-8-11-28-23-7-6-20(32-2)14-22(21)23/h3,6-8,11,14,17-19,24-25,27H,1,4-5,9-10,12-13,15-16H2,2H3,(H2,29,30,33)/t17?,18-,19?,24?,25?/m1/s1.
What are the key properties of 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea?
1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea has a molecular weight of 465.67 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea is sourced from PubChem (CID 155898827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).