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

C22H22N2O4 — CID 18647531

IUPAC(3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccnc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)c1
InChIInChI=1S/C22H22N2O4/c1-26-18-6-8-24-17(10-18)14-27-19-4-5-21-20(11-19)22(25)16(13-28-21)9-15-3-2-7-23-12-15/h2-8,10-12,16,22,25H,9,13-14H2,1H3/t16-,22-/m0/s1
InChIKeyHTIZBGSICKWAJW-AOMKIAJQSA-N
MW378.43 g/mol
LogP3.35
Rot. Bonds6

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

(3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 18647531) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID18647531
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccnc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)c1
InChIInChI=1S/C22H22N2O4/c1-26-18-6-8-24-17(10-18)14-27-19-4-5-21-20(11-19)22(25)16(13-28-21)9-15-3-2-7-23-12-15/h2-8,10-12,16,22,25H,9,13-14H2,1H3/t16-,22-/m0/s1
InChIKeyHTIZBGSICKWAJW-AOMKIAJQSA-N
XLogP3.35
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol (CID 18647531) is (3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol is COc1ccnc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)c1.
What is the InChIKey of (3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is HTIZBGSICKWAJW-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-26-18-6-8-24-17(10-18)14-27-19-4-5-21-20(11-19)22(25)16(13-28-21)9-15-3-2-7-23-12-15/h2-8,10-12,16,22,25H,9,13-14H2,1H3/t16-,22-/m0/s1.
What are the key properties of (3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
(3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 378.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-6-[(4-methoxy-2-pyridinyl)methoxy]-3-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 18647531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).