(3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol

C22H21BrN2O3 — CID 67946902

IUPAC(3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1ccc(Br)c(COc2ccc3c(c2)[C@H](O)[C@H](Cc2cccnc2)CO3)n1
InChIInChI=1S/C22H21BrN2O3/c1-14-4-6-19(23)20(25-14)13-27-17-5-7-21-18(10-17)22(26)16(12-28-21)9-15-3-2-8-24-11-15/h2-8,10-11,16,22,26H,9,12-13H2,1H3/t16-,22-/m1/s1
InChIKeyAXQTYNIOVYYRNV-OPAMFIHVSA-N
MW441.33 g/mol
LogP4.41
Rot. Bonds5

About (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol

(3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 67946902) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID67946902
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name(3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1ccc(Br)c(COc2ccc3c(c2)[C@H](O)[C@H](Cc2cccnc2)CO3)n1
InChIInChI=1S/C22H21BrN2O3/c1-14-4-6-19(23)20(25-14)13-27-17-5-7-21-18(10-17)22(26)16(12-28-21)9-15-3-2-8-24-11-15/h2-8,10-11,16,22,26H,9,12-13H2,1H3/t16-,22-/m1/s1
InChIKeyAXQTYNIOVYYRNV-OPAMFIHVSA-N
XLogP4.41
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol (CID 67946902) is (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol is Cc1ccc(Br)c(COc2ccc3c(c2)[C@H](O)[C@H](Cc2cccnc2)CO3)n1.
What is the InChIKey of (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is AXQTYNIOVYYRNV-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-14-4-6-19(23)20(25-14)13-27-17-5-7-21-18(10-17)22(26)16(12-28-21)9-15-3-2-8-24-11-15/h2-8,10-11,16,22,26H,9,12-13H2,1H3/t16-,22-/m1/s1.
What are the key properties of (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
(3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 441.33 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-[(3-bromo-6-methyl-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 67946902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).