3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C17H17N3O3 — CID 14798425

IUPAC3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Nc2ncccc2O)C1O
InChIInChI=1S/C17H17N3O3/c1-17(2)15(22)14(20-16-12(21)4-3-7-19-16)11-8-10(9-18)5-6-13(11)23-17/h3-8,14-15,21-22H,1-2H3,(H,19,20)
InChIKeyYIZSUAOHQWQIEJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.34
Rot. Bonds2

About 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14798425) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID14798425
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Nc2ncccc2O)C1O
InChIInChI=1S/C17H17N3O3/c1-17(2)15(22)14(20-16-12(21)4-3-7-19-16)11-8-10(9-18)5-6-13(11)23-17/h3-8,14-15,21-22H,1-2H3,(H,19,20)
InChIKeyYIZSUAOHQWQIEJ-UHFFFAOYSA-N
XLogP2.34
TPSA98.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14650532
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 22846571
(3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 11025572
4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile
CID 19816907
(3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14301324
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 14798425) is 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(Nc2ncccc2O)C1O.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is YIZSUAOHQWQIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(2)15(22)14(20-16-12(21)4-3-7-19-16)11-8-10(9-18)5-6-13(11)23-17/h3-8,14-15,21-22H,1-2H3,(H,19,20).
What are the key properties of 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 311.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14798425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).