(3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile

C19H21N3O5 — CID 22882634

IUPAC(3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(COC)Oc2ccc(C#N)cc2[C@@H](/N=c2\ccccn2O)[C@@H]1O
InChIInChI=1S/C19H21N3O5/c1-25-11-19(12-26-2)18(23)17(21-16-5-3-4-8-22(16)24)14-9-13(10-20)6-7-15(14)27-19/h3-9,17-18,23-24H,11-12H2,1-2H3/b21-16+/t17-,18+/m1/s1
InChIKeyDGRWBCISGKHFPZ-JEGYZDEKSA-N
MW371.39 g/mol
LogP1.02
Rot. Bonds5

About (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 22882634) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID22882634
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(COC)Oc2ccc(C#N)cc2[C@@H](/N=c2\ccccn2O)[C@@H]1O
InChIInChI=1S/C19H21N3O5/c1-25-11-19(12-26-2)18(23)17(21-16-5-3-4-8-22(16)24)14-9-13(10-20)6-7-15(14)27-19/h3-9,17-18,23-24H,11-12H2,1-2H3/b21-16+/t17-,18+/m1/s1
InChIKeyDGRWBCISGKHFPZ-JEGYZDEKSA-N
XLogP1.02
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile (CID 22882634) is (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile is COCC1(COC)Oc2ccc(C#N)cc2[C@@H](/N=c2\ccccn2O)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is DGRWBCISGKHFPZ-JEGYZDEKSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-25-11-19(12-26-2)18(23)17(21-16-5-3-4-8-22(16)24)14-9-13(10-20)6-7-15(14)27-19/h3-9,17-18,23-24H,11-12H2,1-2H3/b21-16+/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 371.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 22882634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).