(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C18H15N3O7 — CID 7431252

IUPAC(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-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)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H15N3O7/c1-8-4-14-16(18(22)27-8)15(10(7-19)17(20)28-14)9-5-12(25-2)13(26-3)6-11(9)21(23)24/h4-6,15H,20H2,1-3H3/t15-/m0/s1
InChIKeyOZSHAXIQHBQOPU-HNNXBMFYSA-N
MW385.33 g/mol
LogP2.09
Rot. Bonds4

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

(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 7431252) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is (4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID7431252
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-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)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H15N3O7/c1-8-4-14-16(18(22)27-8)15(10(7-19)17(20)28-14)9-5-12(25-2)13(26-3)6-11(9)21(23)24/h4-6,15H,20H2,1-3H3/t15-/m0/s1
InChIKeyOZSHAXIQHBQOPU-HNNXBMFYSA-N
XLogP2.09
TPSA150.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 906895
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042
(4R)-2-amino-4-(4-chloro-3-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1041814
(4S)-5-acetyl-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 1069087
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 909759
2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839534
(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-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1089665
2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 608896
(4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1022792
2-amino-4-(4-bromo-2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 5118416

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 7431252) is (4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-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)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is OZSHAXIQHBQOPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15N3O7/c1-8-4-14-16(18(22)27-8)15(10(7-19)17(20)28-14)9-5-12(25-2)13(26-3)6-11(9)21(23)24/h4-6,15H,20H2,1-3H3/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 385.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 7431252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).