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

C28H32N4OS — CID 71474824

IUPAC1-[(R)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-[(1R)-2-hydroxy-1-phenylethyl]thiourea
SMILESC=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=S)N[C@@H](CO)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C28H32N4OS/c1-2-19-17-32-15-13-21(19)16-26(32)27(23-12-14-29-24-11-7-6-10-22(23)24)31-28(34)30-25(18-33)20-8-4-3-5-9-20/h2-12,14,19,21,25-27,33H,1,13,15-18H2,(H2,30,31,34)/t19-,21-,25+,26-,27-/m1/s1
InChIKeyZJVMKRYMOMIVSI-ZBCNZHSLSA-N
MW472.66 g/mol
LogP4.37
Rot. Bonds7

About 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

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 (PubChem CID 71474824) has the molecular formula C28H32N4OS and a molecular weight of 472.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(R)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-[(1R)-2-hydroxy-1-phenylethyl]thiourea
PubChem CID71474824
Molecular FormulaC28H32N4OS
Molecular Weight472.66 g/mol
Exact Mass472.23
IUPAC Name1-[(R)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-[(1R)-2-hydroxy-1-phenylethyl]thiourea
SMILESC=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=S)N[C@@H](CO)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C28H32N4OS/c1-2-19-17-32-15-13-21(19)16-26(32)27(23-12-14-29-24-11-7-6-10-22(23)24)31-28(34)30-25(18-33)20-8-4-3-5-9-20/h2-12,14,19,21,25-27,33H,1,13,15-18H2,(H2,30,31,34)/t19-,21-,25+,26-,27-/m1/s1
InChIKeyZJVMKRYMOMIVSI-ZBCNZHSLSA-N
XLogP4.37
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 54.37
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)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-[(1R)-2-hydroxy-1-phenylethyl]thiourea with MolForge

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Related Compounds

1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea
CID 135022129
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
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-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea
CID 59336221
(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
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;dihydrochloride
CID 18625690
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954
[2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid
CID 177488529
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 53391468

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=S)N[C@@H](CO)c1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of 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?
The InChIKey is ZJVMKRYMOMIVSI-ZBCNZHSLSA-N. The full InChI is InChI=1S/C28H32N4OS/c1-2-19-17-32-15-13-21(19)16-26(32)27(23-12-14-29-24-11-7-6-10-22(23)24)31-28(34)30-25(18-33)20-8-4-3-5-9-20/h2-12,14,19,21,25-27,33H,1,13,15-18H2,(H2,30,31,34)/t19-,21-,25+,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.66 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71474824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).