(4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C16H16N2O3 — CID 7420436

IUPAC(4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2
InChIInChI=1S/C16H16N2O3/c1-9-7-12-14(16(19)20-9)13(10-5-3-2-4-6-10)11(8-17)15(18)21-12/h3,5,7,10,13H,2,4,6,18H2,1H3/t10-,13-/m1/s1
InChIKeyGEFMXKGETPFUHA-ZWNOBZJWSA-N
MW284.31 g/mol
LogP2.47
Rot. Bonds1

About (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

(4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 7420436) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID7420436
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2
InChIInChI=1S/C16H16N2O3/c1-9-7-12-14(16(19)20-9)13(10-5-3-2-4-6-10)11(8-17)15(18)21-12/h3,5,7,10,13H,2,4,6,18H2,1H3/t10-,13-/m1/s1
InChIKeyGEFMXKGETPFUHA-ZWNOBZJWSA-N
XLogP2.47
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4S)-2-amino-4-[(1R)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 949078
(4R)-6-amino-4-[(1R)-cyclohex-2-en-1-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 949531
(4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 706966
(4S)-2-amino-4-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 911080
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839534
ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 949126
ethyl 2-[(4S)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 949127
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
(4R)-6-amino-4-[(1S)-cyclohex-2-en-1-yl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 931278

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 7420436) is (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1cc2c(c(=O)o1)[C@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2.
What is the InChIKey of (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is GEFMXKGETPFUHA-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-9-7-12-14(16(19)20-9)13(10-5-3-2-4-6-10)11(8-17)15(18)21-12/h3,5,7,10,13H,2,4,6,18H2,1H3/t10-,13-/m1/s1.
What are the key properties of (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 284.31 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 7420436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).