(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

C18H16N2O4 — CID 98155435

IUPAC(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1C
InChIInChI=1S/C18H16N2O4/c1-9-3-4-11(5-10(9)2)15-13(7-19)18(20)24-16-14(22)6-12(8-21)23-17(15)16/h3-6,15,21H,8,20H2,1-2H3/t15-/m0/s1
InChIKeyNEGCJPDSLIILRN-HNNXBMFYSA-N
MW324.34 g/mol
LogP1.97
Rot. Bonds2

About (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (PubChem CID 98155435) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
PubChem CID98155435
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1C
InChIInChI=1S/C18H16N2O4/c1-9-3-4-11(5-10(9)2)15-13(7-19)18(20)24-16-14(22)6-12(8-21)23-17(15)16/h3-6,15,21H,8,20H2,1-2H3/t15-/m0/s1
InChIKeyNEGCJPDSLIILRN-HNNXBMFYSA-N
XLogP1.97
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838552
(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 7353381
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 170838445
2-amino-6-(hydroxymethyl)-8-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 4920327
2-amino-4-(2,6-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 42647867
2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 122202223
propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 11838599
(4R)-2-amino-4-(3,4-dimethylphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612171
ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 98155512
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (CID 98155435) is (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is Cc1ccc([C@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1C.
What is the InChIKey of (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The InChIKey is NEGCJPDSLIILRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-9-3-4-11(5-10(9)2)15-13(7-19)18(20)24-16-14(22)6-12(8-21)23-17(15)16/h3-6,15,21H,8,20H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile has a molecular weight of 324.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 98155435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).