(1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol

C18H22N2O2 — CID 137340638

IUPAC(1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCCOc1ccc2nc(CN3C[C@H]4C[C@H](O)[C@H]4C3)ccc2c1
InChIInChI=1S/C18H22N2O2/c1-2-22-15-5-6-17-12(7-15)3-4-14(19-17)10-20-9-13-8-18(21)16(13)11-20/h3-7,13,16,18,21H,2,8-11H2,1H3/t13-,16+,18+/m1/s1
InChIKeyOOYARXDUXAKDPR-SKDZVZGDSA-N
MW298.39 g/mol
LogP2.45
Rot. Bonds4

About (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 137340638) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID137340638
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCCOc1ccc2nc(CN3C[C@H]4C[C@H](O)[C@H]4C3)ccc2c1
InChIInChI=1S/C18H22N2O2/c1-2-22-15-5-6-17-12(7-15)3-4-14(19-17)10-20-9-13-8-18(21)16(13)11-20/h3-7,13,16,18,21H,2,8-11H2,1H3/t13-,16+,18+/m1/s1
InChIKeyOOYARXDUXAKDPR-SKDZVZGDSA-N
XLogP2.45
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 137340638) is (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol is CCOc1ccc2nc(CN3C[C@H]4C[C@H](O)[C@H]4C3)ccc2c1.
What is the InChIKey of (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is OOYARXDUXAKDPR-SKDZVZGDSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-15-5-6-17-12(7-15)3-4-14(19-17)10-20-9-13-8-18(21)16(13)11-20/h3-7,13,16,18,21H,2,8-11H2,1H3/t13-,16+,18+/m1/s1.
What are the key properties of (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 298.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-[(6-ethoxyquinolin-2-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 137340638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).