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

C25H33N5S — CID 146013605

IUPAC1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea
SMILESC=CC1CN2CCC1CC2[C@H](NC(=S)NC[C@H]1CCCN1)c1ccnc2ccccc12
InChIInChI=1S/C25H33N5S/c1-2-17-16-30-13-10-18(17)14-23(30)24(29-25(31)28-15-19-6-5-11-26-19)21-9-12-27-22-8-4-3-7-20(21)22/h2-4,7-9,12,17-19,23-24,26H,1,5-6,10-11,13-16H2,(H2,28,29,31)/t17?,18?,19-,23?,24-/m1/s1
InChIKeyAEPMVHRJTABIAB-OCSNZLECSA-N
MW435.64 g/mol
LogP3.39
Rot. Bonds6

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

1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea (PubChem CID 146013605) has the molecular formula C25H33N5S and a molecular weight of 435.64 g/mol. Its IUPAC name is 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea
PubChem CID146013605
Molecular FormulaC25H33N5S
Molecular Weight435.64 g/mol
Exact Mass435.25
IUPAC Name1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea
SMILESC=CC1CN2CCC1CC2[C@H](NC(=S)NC[C@H]1CCCN1)c1ccnc2ccccc12
InChIInChI=1S/C25H33N5S/c1-2-17-16-30-13-10-18(17)14-23(30)24(29-25(31)28-15-19-6-5-11-26-19)21-9-12-27-22-8-4-3-7-20(21)22/h2-4,7-9,12,17-19,23-24,26H,1,5-6,10-11,13-16H2,(H2,28,29,31)/t17?,18?,19-,23?,24-/m1/s1
InChIKeyAEPMVHRJTABIAB-OCSNZLECSA-N
XLogP3.39
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea with MolForge

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Related Compounds

1-[[(4R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(pyrrolidin-2-ylmethyl)thiourea
CID 155898827
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
1-[(R)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-[(1R)-2-hydroxy-1-phenylethyl]thiourea
CID 71474824
1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea
CID 135022129
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea
CID 59336221
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea?
The IUPAC name of 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea (CID 146013605) is 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea is C=CC1CN2CCC1CC2[C@H](NC(=S)NC[C@H]1CCCN1)c1ccnc2ccccc12.
What is the InChIKey of 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea?
The InChIKey is AEPMVHRJTABIAB-OCSNZLECSA-N. The full InChI is InChI=1S/C25H33N5S/c1-2-17-16-30-13-10-18(17)14-23(30)24(29-25(31)28-15-19-6-5-11-26-19)21-9-12-27-22-8-4-3-7-20(21)22/h2-4,7-9,12,17-19,23-24,26H,1,5-6,10-11,13-16H2,(H2,28,29,31)/t17?,18?,19-,23?,24-/m1/s1.
What are the key properties of 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea?
1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea has a molecular weight of 435.64 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea is sourced from PubChem (CID 146013605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).