(R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C19H24InNO2 — CID 162360753

IUPAC(R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@@H]1CC[C@H]([C@H](O)c2ccnc3ccc(OC)cc23)[In](C)C1
InChIInChI=1S/C18H21NO2.CH3.In/c1-4-13(2)6-5-7-18(20)15-10-11-19-17-9-8-14(21-3)12-16(15)17;;/h4,7-13,18,20H,1-2,5-6H2,3H3;1H3;/t13-,18+;;/m1../s1
InChIKeyJWIYORTUPNMRKK-BNTHFPBMSA-N
MW413.22 g/mol
LogP4.37
Rot. Bonds4

About (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 162360753) has the molecular formula C19H24InNO2 and a molecular weight of 413.22 g/mol. Its IUPAC name is (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID162360753
Molecular FormulaC19H24InNO2
Molecular Weight413.22 g/mol
Exact Mass413.08
IUPAC Name(R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@@H]1CC[C@H]([C@H](O)c2ccnc3ccc(OC)cc23)[In](C)C1
InChIInChI=1S/C18H21NO2.CH3.In/c1-4-13(2)6-5-7-18(20)15-10-11-19-17-9-8-14(21-3)12-16(15)17;;/h4,7-13,18,20H,1-2,5-6H2,3H3;1H3;/t13-,18+;;/m1../s1
InChIKeyJWIYORTUPNMRKK-BNTHFPBMSA-N
XLogP4.37
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 162736979
(1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
CID 134123129
[5-ethenyl-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[5.2.0]nonan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 88900304
(R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 139239213
(R)-[(2S)-7-ethenyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 139247817
CID 139144868
CID 139144868
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23624046
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrobromide
CID 71719620

Frequently Asked Questions

What is the IUPAC name of (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 162360753) is (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@@H]1CC[C@H]([C@H](O)c2ccnc3ccc(OC)cc23)[In](C)C1.
What is the InChIKey of (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is JWIYORTUPNMRKK-BNTHFPBMSA-N. The full InChI is InChI=1S/C18H21NO2.CH3.In/c1-4-13(2)6-5-7-18(20)15-10-11-19-17-9-8-14(21-3)12-16(15)17;;/h4,7-13,18,20H,1-2,5-6H2,3H3;1H3;/t13-,18+;;/m1../s1.
What are the key properties of (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 413.22 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 162360753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).