ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate

C18H18N2O6 — CID 647997

IUPACethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C18H18N2O6/c1-4-23-18(21)14-9(2)26-17(20)11(7-19)15(14)10-5-12(22-3)16-13(6-10)24-8-25-16/h5-6,15H,4,8,20H2,1-3H3
InChIKeyOJCPQQPFBYFRBO-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.07
Rot. Bonds4

About ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 647997) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID647997
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Nameethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C18H18N2O6/c1-4-23-18(21)14-9(2)26-17(20)11(7-19)15(14)10-5-12(22-3)16-13(6-10)24-8-25-16/h5-6,15H,4,8,20H2,1-3H3
InChIKeyOJCPQQPFBYFRBO-UHFFFAOYSA-N
XLogP2.07
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

Yatein
CID 442835
5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10408428
(5R)-5,9-Dihydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one
CID 6452099
(3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10476098
Allyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 534382
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 646737
ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 658544
2-amino-7,7-dimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828669
2-amino-5,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 22395315
2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 22395321
5-(3,4,5-trimethoxyphenyl)-6,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 71502738
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828627

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate (CID 647997) is ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OJCPQQPFBYFRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-4-23-18(21)14-9(2)26-17(20)11(7-19)15(14)10-5-12(22-3)16-13(6-10)24-8-25-16/h5-6,15H,4,8,20H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.07, 4 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-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 647997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).