(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile

C18H18N2O4 — CID 14739576

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile
SMILESCn1ccc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)cc1=O
InChIInChI=1S/C18H18N2O4/c1-18(2)17(22)16(23-12-6-7-20(3)15(21)9-12)13-8-11(10-19)4-5-14(13)24-18/h4-9,16-17,22H,1-3H3/t16-,17+/m1/s1
InChIKeyRZYBAPZOVXIYIU-SJORKVTESA-N
MW326.35 g/mol
LogP1.91
Rot. Bonds2

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14739576) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile
PubChem CID14739576
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile
SMILESCn1ccc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)cc1=O
InChIInChI=1S/C18H18N2O4/c1-18(2)17(22)16(23-12-6-7-20(3)15(21)9-12)13-8-11(10-19)4-5-14(13)24-18/h4-9,16-17,22H,1-3H3/t16-,17+/m1/s1
InChIKeyRZYBAPZOVXIYIU-SJORKVTESA-N
XLogP1.91
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile (CID 14739576) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile is Cn1ccc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)cc1=O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is RZYBAPZOVXIYIU-SJORKVTESA-N. The full InChI is InChI=1S/C18H18N2O4/c1-18(2)17(22)16(23-12-6-7-20(3)15(21)9-12)13-8-11(10-19)4-5-14(13)24-18/h4-9,16-17,22H,1-3H3/t16-,17+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 326.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14739576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).