1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine

C20H20N6O2 — CID 151654116

IUPAC1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\N)N(C#N)Cc2cccnc2)[C@@H]1O
InChIInChI=1S/C20H20N6O2/c1-20(2)18(27)17(15-8-13(9-21)5-6-16(15)28-20)25-19(23)26(12-22)11-14-4-3-7-24-10-14/h3-8,10,17-18,27H,11H2,1-2H3,(H2,23,25)/t17-,18+/m1/s1
InChIKeyQVCXARUSFGMFMX-MSOLQXFVSA-N
MW376.42 g/mol
LogP1.82
Rot. Bonds3

About 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine

1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine (PubChem CID 151654116) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine
PubChem CID151654116
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\N)N(C#N)Cc2cccnc2)[C@@H]1O
InChIInChI=1S/C20H20N6O2/c1-20(2)18(27)17(15-8-13(9-21)5-6-16(15)28-20)25-19(23)26(12-22)11-14-4-3-7-24-10-14/h3-8,10,17-18,27H,11H2,1-2H3,(H2,23,25)/t17-,18+/m1/s1
InChIKeyQVCXARUSFGMFMX-MSOLQXFVSA-N
XLogP1.82
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 18666828
1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine
CID 23184315
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine
CID 23184311
methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate
CID 18643517
N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
CID 15680285
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine
CID 150046046
[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate
CID 18645536
N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide
CID 15680873
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine (CID 151654116) is 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine is CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\N)N(C#N)Cc2cccnc2)[C@@H]1O.
What is the InChIKey of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine?
The InChIKey is QVCXARUSFGMFMX-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-20(2)18(27)17(15-8-13(9-21)5-6-16(15)28-20)25-19(23)26(12-22)11-14-4-3-7-24-10-14/h3-8,10,17-18,27H,11H2,1-2H3,(H2,23,25)/t17-,18+/m1/s1.
What are the key properties of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine?
1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine has a molecular weight of 376.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 151654116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).