(1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol

C17H19ClN2O2 — CID 166292208

IUPAC(1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol
SMILESO[C@H]1[C@@H]2C[C@H](CNc3ccc4cccc(Cl)c4n3)[C@@H](C2)[C@H]1O
InChIInChI=1S/C17H19ClN2O2/c18-13-3-1-2-9-4-5-14(20-15(9)13)19-8-11-6-10-7-12(11)17(22)16(10)21/h1-5,10-12,16-17,21-22H,6-8H2,(H,19,20)/t10-,11-,12-,16+,17-/m1/s1
InChIKeyNGJNRFCOVTXJJI-CDXAIKFWSA-N
MW318.80 g/mol
LogP2.68
Rot. Bonds3

About (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol

(1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol (PubChem CID 166292208) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol
PubChem CID166292208
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name(1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol
SMILESO[C@H]1[C@@H]2C[C@H](CNc3ccc4cccc(Cl)c4n3)[C@@H](C2)[C@H]1O
InChIInChI=1S/C17H19ClN2O2/c18-13-3-1-2-9-4-5-14(20-15(9)13)19-8-11-6-10-7-12(11)17(22)16(10)21/h1-5,10-12,16-17,21-22H,6-8H2,(H,19,20)/t10-,11-,12-,16+,17-/m1/s1
InChIKeyNGJNRFCOVTXJJI-CDXAIKFWSA-N
XLogP2.68
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol?
The IUPAC name of (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol (CID 166292208) is (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol?
The canonical SMILES for (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol is O[C@H]1[C@@H]2C[C@H](CNc3ccc4cccc(Cl)c4n3)[C@@H](C2)[C@H]1O.
What is the InChIKey of (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is NGJNRFCOVTXJJI-CDXAIKFWSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c18-13-3-1-2-9-4-5-14(20-15(9)13)19-8-11-6-10-7-12(11)17(22)16(10)21/h1-5,10-12,16-17,21-22H,6-8H2,(H,19,20)/t10-,11-,12-,16+,17-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol?
(1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 318.80 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5S)-5-[[(8-chloroquinolin-2-yl)amino]methyl]bicyclo[2.2.1]heptane-2,3-diol is sourced from PubChem (CID 166292208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).