(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol

C18H19N5O2 — CID 156785291

IUPAC(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESNc1cc(N[C@@H]2C[C@H]3C[C@H](O)[C@@H]2O3)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C18H19N5O2/c19-17-8-14(21-15-6-10-7-16(24)18(15)25-10)11-2-1-9(5-13(11)22-17)12-3-4-20-23-12/h1-5,8,10,15-16,18,24H,6-7H2,(H,20,23)(H3,19,21,22)/t10-,15+,16-,18+/m0/s1
InChIKeyVVXGNKHSWCDJJK-LNJQWEPBSA-N
MW337.38 g/mol
LogP1.91
Rot. Bonds3

About (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol

(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 156785291) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID156785291
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESNc1cc(N[C@@H]2C[C@H]3C[C@H](O)[C@@H]2O3)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C18H19N5O2/c19-17-8-14(21-15-6-10-7-16(24)18(15)25-10)11-2-1-9(5-13(11)22-17)12-3-4-20-23-12/h1-5,8,10,15-16,18,24H,6-7H2,(H,20,23)(H3,19,21,22)/t10-,15+,16-,18+/m0/s1
InChIKeyVVXGNKHSWCDJJK-LNJQWEPBSA-N
XLogP1.91
TPSA109.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol (CID 156785291) is (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol is Nc1cc(N[C@@H]2C[C@H]3C[C@H](O)[C@@H]2O3)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is VVXGNKHSWCDJJK-LNJQWEPBSA-N. The full InChI is InChI=1S/C18H19N5O2/c19-17-8-14(21-15-6-10-7-16(24)18(15)25-10)11-2-1-9(5-13(11)22-17)12-3-4-20-23-12/h1-5,8,10,15-16,18,24H,6-7H2,(H,20,23)(H3,19,21,22)/t10-,15+,16-,18+/m0/s1.
What are the key properties of (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol has a molecular weight of 337.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 156785291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).