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

C18H16N2O5 — CID 906895

IUPAC(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1OC
InChIInChI=1S/C18H16N2O5/c1-9-6-14-16(18(21)24-9)15(11(8-19)17(20)25-14)10-4-5-12(22-2)13(7-10)23-3/h4-7,15H,20H2,1-3H3/t15-/m1/s1
InChIKeyXWFJZLMEJWQODW-OAHLLOKOSA-N
MW340.34 g/mol
LogP2.18
Rot. Bonds3

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

(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 906895) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID906895
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1OC
InChIInChI=1S/C18H16N2O5/c1-9-6-14-16(18(21)24-9)15(11(8-19)17(20)25-14)10-4-5-12(22-2)13(7-10)23-3/h4-7,15H,20H2,1-3H3/t15-/m1/s1
InChIKeyXWFJZLMEJWQODW-OAHLLOKOSA-N
XLogP2.18
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1089665
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042
(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-(2-methoxynaphthalen-1-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1086206
(4S)-2-amino-4-(2-methoxynaphthalen-1-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1086205
(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
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
(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 7431252

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 906895) is (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1OC.
What is the InChIKey of (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is XWFJZLMEJWQODW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-9-6-14-16(18(21)24-9)15(11(8-19)17(20)25-14)10-4-5-12(22-2)13(7-10)23-3/h4-7,15H,20H2,1-3H3/t15-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 340.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 906895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).