(3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol

C25H22N2O3 — CID 57036302

IUPAC(3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@@H]1Cc1ccccn1
InChIInChI=1S/C25H22N2O3/c28-25-18(13-19-6-3-4-12-26-19)15-30-24-11-10-21(14-22(24)25)29-16-20-9-8-17-5-1-2-7-23(17)27-20/h1-12,14,18,25,28H,13,15-16H2/t18-,25+/m0/s1
InChIKeyIRQKHYFVQFDSEE-AVRWGWEMSA-N
MW398.46 g/mol
LogP4.49
Rot. Bonds5

About (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol

(3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 57036302) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
PubChem CID57036302
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@@H]1Cc1ccccn1
InChIInChI=1S/C25H22N2O3/c28-25-18(13-19-6-3-4-12-26-19)15-30-24-11-10-21(14-22(24)25)29-16-20-9-8-17-5-1-2-7-23(17)27-20/h1-12,14,18,25,28H,13,15-16H2/t18-,25+/m0/s1
InChIKeyIRQKHYFVQFDSEE-AVRWGWEMSA-N
XLogP4.49
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol (CID 57036302) is (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol is O[C@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@@H]1Cc1ccccn1.
What is the InChIKey of (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is IRQKHYFVQFDSEE-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-25-18(13-19-6-3-4-12-26-19)15-30-24-11-10-21(14-22(24)25)29-16-20-9-8-17-5-1-2-7-23(17)27-20/h1-12,14,18,25,28H,13,15-16H2/t18-,25+/m0/s1.
What are the key properties of (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol?
(3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 398.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(pyridin-2-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 57036302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).