ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate

C21H23N3O5 — CID 169392011

IUPACethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OC)c1OCCCC#N
InChIInChI=1S/C21H23N3O5/c1-4-27-21(25)17-13(2)29-20(24)15(12-23)18(17)14-8-7-9-16(26-3)19(14)28-11-6-5-10-22/h7-9,18H,4-6,11,24H2,1-3H3
InChIKeyZGZFCGCFPYECHB-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.02
Rot. Bonds8

About ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392011) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392011
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OC)c1OCCCC#N
InChIInChI=1S/C21H23N3O5/c1-4-27-21(25)17-13(2)29-20(24)15(12-23)18(17)14-8-7-9-16(26-3)19(14)28-11-6-5-10-22/h7-9,18H,4-6,11,24H2,1-3H3
InChIKeyZGZFCGCFPYECHB-UHFFFAOYSA-N
XLogP3.02
TPSA127.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-[2-(2,2-difluoroethoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392230
ethyl 6-amino-5-cyano-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391658
ethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4738230
ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 997031
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
methyl 6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4308090
methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 1036495
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391456
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169392011) is ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OC)c1OCCCC#N.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is ZGZFCGCFPYECHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-4-27-21(25)17-13(2)29-20(24)15(12-23)18(17)14-8-7-9-16(26-3)19(14)28-11-6-5-10-22/h7-9,18H,4-6,11,24H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).