[(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol

C38H48N4O2 — CID 90841044

IUPAC[(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol
SMILESCCC1C2CCN1[C@@H](C(O)c1ccnc3ccc(C)cc13)C2.CCC1C2CCN1[C@H](C(O)c1ccnc3ccc(C)cc13)C2
InChIInChI=1S/2C19H24N2O/c2*1-3-17-13-7-9-21(17)18(11-13)19(22)14-6-8-20-16-5-4-12(2)10-15(14)16/h2*4-6,8,10,13,17-19,22H,3,7,9,11H2,1-2H3/t2*13?,17?,18-,19?/m10/s1
InChIKeyIXHDHTDRLUKWKG-KZUNNIPKSA-N
MW592.83 g/mol
LogP6.90
Rot. Bonds6

About [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol

[(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol (PubChem CID 90841044) has the molecular formula C38H48N4O2 and a molecular weight of 592.83 g/mol. Its IUPAC name is [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol.

Molecular Properties

Compound Name[(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol
PubChem CID90841044
Molecular FormulaC38H48N4O2
Molecular Weight592.83 g/mol
Exact Mass592.38
IUPAC Name[(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol
SMILESCCC1C2CCN1[C@@H](C(O)c1ccnc3ccc(C)cc13)C2.CCC1C2CCN1[C@H](C(O)c1ccnc3ccc(C)cc13)C2
InChIInChI=1S/2C19H24N2O/c2*1-3-17-13-7-9-21(17)18(11-13)19(22)14-6-8-20-16-5-4-12(2)10-15(14)16/h2*4-6,8,10,13,17-19,22H,3,7,9,11H2,1-2H3/t2*13?,17?,18-,19?/m10/s1
InChIKeyIXHDHTDRLUKWKG-KZUNNIPKSA-N
XLogP6.90
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol with MolForge

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Related Compounds

Cinchonidine
CID 101744
Cinchonine
CID 90454
(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 101711
Alpha-quinidine
CID 2757
Hydrocinchonine, (+)-
CID 11630759
Dihydrocinchonidine
CID 6914728
(9R)-Cinchonan-9-ol
CID 5702153
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 443155
Cinchonine Sulfate
CID 11948449
Cinchonidine sulfate
CID 57383488
Cinchonine Hydrochloride
CID 90453
CID 6918951
CID 6918951

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol?
The IUPAC name of [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol (CID 90841044) is [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol.
What is the SMILES notation for [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol?
The canonical SMILES for [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol is CCC1C2CCN1[C@@H](C(O)c1ccnc3ccc(C)cc13)C2.CCC1C2CCN1[C@H](C(O)c1ccnc3ccc(C)cc13)C2.
What is the InChIKey of [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol?
The InChIKey is IXHDHTDRLUKWKG-KZUNNIPKSA-N. The full InChI is InChI=1S/2C19H24N2O/c2*1-3-17-13-7-9-21(17)18(11-13)19(22)14-6-8-20-16-5-4-12(2)10-15(14)16/h2*4-6,8,10,13,17-19,22H,3,7,9,11H2,1-2H3/t2*13?,17?,18-,19?/m10/s1.
What are the key properties of [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol?
[(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol has a molecular weight of 592.83 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol;[(2R)-7-ethyl-1-azabicyclo[2.2.1]heptan-2-yl]-(6-methylquinolin-4-yl)methanol is sourced from PubChem (CID 90841044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).