diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate

C21H22N2O4 — CID 25221964

IUPACdiethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(N3CCCC3)ccc-2c(C(=O)OCC)c1C#N
InChIInChI=1S/C21H22N2O4/c1-3-26-20(24)18-15-9-7-14(23-11-5-6-12-23)8-10-16(15)19(17(18)13-22)21(25)27-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyFBFZRMLKFHVPLD-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.62
Rot. Bonds5

About diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate

diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate (PubChem CID 25221964) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate
PubChem CID25221964
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namediethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(N3CCCC3)ccc-2c(C(=O)OCC)c1C#N
InChIInChI=1S/C21H22N2O4/c1-3-26-20(24)18-15-9-7-14(23-11-5-6-12-23)8-10-16(15)19(17(18)13-22)21(25)27-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyFBFZRMLKFHVPLD-UHFFFAOYSA-N
XLogP3.62
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
CID 59859896
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
ethyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetate
CID 54921268
ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate
CID 12596796
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate (CID 25221964) is diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(N3CCCC3)ccc-2c(C(=O)OCC)c1C#N.
What is the InChIKey of diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate?
The InChIKey is FBFZRMLKFHVPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-26-20(24)18-15-9-7-14(23-11-5-6-12-23)8-10-16(15)19(17(18)13-22)21(25)27-4-2/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate?
diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate is sourced from PubChem (CID 25221964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).