(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile

C19H21N3O4 — CID 10570174

IUPAC(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2cccnc2)[C@@H]1O
InChIInChI=1S/C19H21N3O4/c1-24-11-19(12-25-2)18(23)17(22-14-4-3-7-21-10-14)15-8-13(9-20)5-6-16(15)26-19/h3-8,10,17-18,22-23H,11-12H2,1-2H3/t17-,18+/m1/s1
InChIKeyFLUYOBVWWKKSON-MSOLQXFVSA-N
MW355.39 g/mol
LogP1.89
Rot. Bonds6

About (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 10570174) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile
PubChem CID10570174
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2cccnc2)[C@@H]1O
InChIInChI=1S/C19H21N3O4/c1-24-11-19(12-25-2)18(23)17(22-14-4-3-7-21-10-14)15-8-13(9-20)5-6-16(15)26-19/h3-8,10,17-18,22-23H,11-12H2,1-2H3/t17-,18+/m1/s1
InChIKeyFLUYOBVWWKKSON-MSOLQXFVSA-N
XLogP1.89
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
CID 10646288
(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile
CID 22882638
(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile
CID 57164684
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
(3S,4R)-3-hydroxy-4-[(1-hydroxy-2-pyridinylidene)amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
CID 22882634
3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14798425
N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
CID 54023580
4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile
CID 15056480
4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14650532
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 18666828
[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate
CID 18645536
ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate
CID 10385178

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile (CID 10570174) is (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile is COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2cccnc2)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is FLUYOBVWWKKSON-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-24-11-19(12-25-2)18(23)17(22-14-4-3-7-21-10-14)15-8-13(9-20)5-6-16(15)26-19/h3-8,10,17-18,22-23H,11-12H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 355.39 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 10570174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).