3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile

C16H21N3O2 — CID 70526872

IUPAC3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2CCCC2)C1(N)O
InChIInChI=1S/C16H21N3O2/c1-15(2)16(18,20)14(19-7-3-4-8-19)12-9-11(10-17)5-6-13(12)21-15/h5-6,9,14,20H,3-4,7-8,18H2,1-2H3
InChIKeyQARZBTHZVXJSBZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.51
Rot. Bonds1

About 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile

3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile (PubChem CID 70526872) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile
PubChem CID70526872
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2CCCC2)C1(N)O
InChIInChI=1S/C16H21N3O2/c1-15(2)16(18,20)14(19-7-3-4-8-19)12-9-11(10-17)5-6-13(12)21-15/h5-6,9,14,20H,3-4,7-8,18H2,1-2H3
InChIKeyQARZBTHZVXJSBZ-UHFFFAOYSA-N
XLogP1.51
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide
CID 15680873
4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122910

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile?
The IUPAC name of 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile (CID 70526872) is 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile.
What is the SMILES notation for 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile?
The canonical SMILES for 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2)C1(N)O.
What is the InChIKey of 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile?
The InChIKey is QARZBTHZVXJSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-15(2)16(18,20)14(19-7-3-4-8-19)12-9-11(10-17)5-6-13(12)21-15/h5-6,9,14,20H,3-4,7-8,18H2,1-2H3.
What are the key properties of 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile?
3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile has a molecular weight of 287.36 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile is sourced from PubChem (CID 70526872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).