6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline

C18H21ClN2O — CID 74247744

IUPAC6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline
SMILESCOC1[C@@H]2CC[C@H]1CN(Cc1ccc3cc(Cl)ccc3n1)C2
InChIInChI=1S/C18H21ClN2O/c1-22-18-13-2-3-14(18)10-21(9-13)11-16-6-4-12-8-15(19)5-7-17(12)20-16/h4-8,13-14,18H,2-3,9-11H2,1H3/t13-,14+,18?
InChIKeyAJPREOYUOUIFLW-UUVAVEHKSA-N
MW316.83 g/mol
LogP3.74
Rot. Bonds3

About 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline

6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline (PubChem CID 74247744) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline
PubChem CID74247744
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline
SMILESCOC1[C@@H]2CC[C@H]1CN(Cc1ccc3cc(Cl)ccc3n1)C2
InChIInChI=1S/C18H21ClN2O/c1-22-18-13-2-3-14(18)10-21(9-13)11-16-6-4-12-8-15(19)5-7-17(12)20-16/h4-8,13-14,18H,2-3,9-11H2,1H3/t13-,14+,18?
InChIKeyAJPREOYUOUIFLW-UUVAVEHKSA-N
XLogP3.74
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline?
The IUPAC name of 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline (CID 74247744) is 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline.
What is the SMILES notation for 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline?
The canonical SMILES for 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline is COC1[C@@H]2CC[C@H]1CN(Cc1ccc3cc(Cl)ccc3n1)C2.
What is the InChIKey of 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline?
The InChIKey is AJPREOYUOUIFLW-UUVAVEHKSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-22-18-13-2-3-14(18)10-21(9-13)11-16-6-4-12-8-15(19)5-7-17(12)20-16/h4-8,13-14,18H,2-3,9-11H2,1H3/t13-,14+,18?.
What are the key properties of 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline?
6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline has a molecular weight of 316.83 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline is sourced from PubChem (CID 74247744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).