[4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate

C21H14N2O6 — CID 1256918

IUPAC[4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate
SMILESCc1cc2c(c(=O)o1)[C@@H](c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H14N2O6/c1-11-9-16-18(21(25)27-11)17(14(10-22)19(23)29-16)12-4-6-13(7-5-12)28-20(24)15-3-2-8-26-15/h2-9,17H,23H2,1H3/t17-/m0/s1
InChIKeyRMXUALAAIXTJIT-KRWDZBQOSA-N
MW390.35 g/mol
LogP2.98
Rot. Bonds3

About [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate

[4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate (PubChem CID 1256918) has the molecular formula C21H14N2O6 and a molecular weight of 390.35 g/mol. Its IUPAC name is [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate
PubChem CID1256918
Molecular FormulaC21H14N2O6
Molecular Weight390.35 g/mol
Exact Mass390.09
IUPAC Name[4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate
SMILESCc1cc2c(c(=O)o1)[C@@H](c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H14N2O6/c1-11-9-16-18(21(25)27-11)17(14(10-22)19(23)29-16)12-4-6-13(7-5-12)28-20(24)15-3-2-8-26-15/h2-9,17H,23H2,1H3/t17-/m0/s1
InChIKeyRMXUALAAIXTJIT-KRWDZBQOSA-N
XLogP2.98
TPSA128.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(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
2-amino-4-[4-(difluoromethoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3805378
N-[4-[(4R)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl]acetamide
CID 786221
(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-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
CID 19125687
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
(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-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1377514
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate (CID 1256918) is [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate is Cc1cc2c(c(=O)o1)[C@@H](c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate?
The InChIKey is RMXUALAAIXTJIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H14N2O6/c1-11-9-16-18(21(25)27-11)17(14(10-22)19(23)29-16)12-4-6-13(7-5-12)28-20(24)15-3-2-8-26-15/h2-9,17H,23H2,1H3/t17-/m0/s1.
What are the key properties of [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate?
[4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate has a molecular weight of 390.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 1256918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).