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

C20H26InNO2 — CID 162736979

IUPAC(R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[In]1C[C@H](CC)CC[C@H]1[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C18H23NO2.C2H3.In/c1-4-13(2)6-5-7-18(20)15-10-11-19-17-9-8-14(21-3)12-16(15)17;1-2;/h7-13,18,20H,2,4-6H2,1,3H3;1H,2H2;/t13-,18+;;/m1../s1
InChIKeyYHMPROLMXMGBFL-BNTHFPBMSA-N
MW427.25 g/mol
LogP4.69
Rot. Bonds5

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

(R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 162736979) has the molecular formula C20H26InNO2 and a molecular weight of 427.25 g/mol. Its IUPAC name is (R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID162736979
Molecular FormulaC20H26InNO2
Molecular Weight427.25 g/mol
Exact Mass427.10
IUPAC Name(R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[In]1C[C@H](CC)CC[C@H]1[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C18H23NO2.C2H3.In/c1-4-13(2)6-5-7-18(20)15-10-11-19-17-9-8-14(21-3)12-16(15)17;1-2;/h7-13,18,20H,2,4-6H2,1,3H3;1H,2H2;/t13-,18+;;/m1../s1
InChIKeyYHMPROLMXMGBFL-BNTHFPBMSA-N
XLogP4.69
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-[(2R,5S)-5-ethenyl-1-methylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 162360753
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol iodide
CID 23622708
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 102587089
(R)-[(2R,4S,5R)-5-ethenyl-4-ethyl-1-methylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 163094905
diethyl carbonate;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 67534948
(R)-[(1S,2R,4S,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 124748861
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10863315
(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
(1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
CID 134123129
(S)-[5-ethenyl-1-[(3-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 89493465
(1S)-3-(1-ethenylpiperidin-4-yl)-1-(6-methoxyquinolin-4-yl)propan-1-amine
CID 70431403

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 162736979) is (R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[In]1C[C@H](CC)CC[C@H]1[C@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is YHMPROLMXMGBFL-BNTHFPBMSA-N. The full InChI is InChI=1S/C18H23NO2.C2H3.In/c1-4-13(2)6-5-7-18(20)15-10-11-19-17-9-8-14(21-3)12-16(15)17;1-2;/h7-13,18,20H,2,4-6H2,1,3H3;1H,2H2;/t13-,18+;;/m1../s1.
What are the key properties of (R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 427.25 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2S,5R)-1-ethenyl-5-ethylindiginan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 162736979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).