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

C18H14N2O6 — CID 1089665

IUPAC(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2
InChIInChI=1S/C18H14N2O6/c1-8-3-11-15(18(21)25-8)14(10(6-19)17(20)26-11)9-4-12(22-2)16-13(5-9)23-7-24-16/h3-5,14H,7,20H2,1-2H3/t14-/m0/s1
InChIKeyLEMYLEOOQWKHGO-AWEZNQCLSA-N
MW354.32 g/mol
LogP1.90
Rot. Bonds2

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

(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 1089665) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is (4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID1089665
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2
InChIInChI=1S/C18H14N2O6/c1-8-3-11-15(18(21)25-8)14(10(6-19)17(20)26-11)9-4-12(22-2)16-13(5-9)23-7-24-16/h3-5,14H,7,20H2,1-2H3/t14-/m0/s1
InChIKeyLEMYLEOOQWKHGO-AWEZNQCLSA-N
XLogP1.90
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

(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-hydroxy-3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 909759
(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 40551732
(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
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
(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 7431252
methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 42647519
(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)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (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) is (4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2.
What is the InChIKey of (4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is LEMYLEOOQWKHGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-8-3-11-15(18(21)25-8)14(10(6-19)17(20)26-11)9-4-12(22-2)16-13(5-9)23-7-24-16/h3-5,14H,7,20H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 354.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 1089665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).