(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C16H12N2O5 — CID 789263

IUPAC(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2
InChIInChI=1S/C16H12N2O5/c1-7-4-12-14(16(21)22-7)13(9(6-17)15(18)23-12)8-2-3-10(19)11(20)5-8/h2-5,13,19-20H,18H2,1H3/t13-/m1/s1
InChIKeyJFEYKFZTDKADJV-CYBMUJFWSA-N
MW312.28 g/mol
LogP1.58
Rot. Bonds1

About (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 789263) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID789263
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2
InChIInChI=1S/C16H12N2O5/c1-7-4-12-14(16(21)22-7)13(9(6-17)15(18)23-12)8-2-3-10(19)11(20)5-8/h2-5,13,19-20H,18H2,1H3/t13-/m1/s1
InChIKeyJFEYKFZTDKADJV-CYBMUJFWSA-N
XLogP1.58
TPSA129.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 909759
(4S)-2-amino-7-methyl-4-naphthalen-2-yl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 791725
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 906895
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
N-[4-[(4R)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl]acetamide
CID 786221
2-amino-4-[4-(difluoromethoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3805378
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
(4R)-2-amino-4-(4-chloro-3-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1041814
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1377514
2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839534

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 789263) is (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1cc2c(c(=O)o1)[C@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is JFEYKFZTDKADJV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-7-4-12-14(16(21)22-7)13(9(6-17)15(18)23-12)8-2-3-10(19)11(20)5-8/h2-5,13,19-20H,18H2,1H3/t13-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 312.28 g/mol, XLogP of 1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 789263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).