ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate

C24H19NO4 — CID 140970368

IUPACethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3c(c2)OCO3)c2ccc[nH]c-2c1-c1ccccc1
InChIInChI=1S/C24H19NO4/c1-2-27-24(26)22-20(16-10-11-18-19(13-16)29-14-28-18)17-9-6-12-25-23(17)21(22)15-7-4-3-5-8-15/h3-13,25H,2,14H2,1H3
InChIKeyXVYDEJWXQLTSSS-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.36
Rot. Bonds4

About ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate

ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate (PubChem CID 140970368) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate
PubChem CID140970368
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Nameethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3c(c2)OCO3)c2ccc[nH]c-2c1-c1ccccc1
InChIInChI=1S/C24H19NO4/c1-2-27-24(26)22-20(16-10-11-18-19(13-16)29-14-28-18)17-9-6-12-25-23(17)21(22)15-7-4-3-5-8-15/h3-13,25H,2,14H2,1H3
InChIKeyXVYDEJWXQLTSSS-UHFFFAOYSA-N
XLogP5.36
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate (CID 140970368) is ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate is CCOC(=O)c1c(-c2ccc3c(c2)OCO3)c2ccc[nH]c-2c1-c1ccccc1.
What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate?
The InChIKey is XVYDEJWXQLTSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-2-27-24(26)22-20(16-10-11-18-19(13-16)29-14-28-18)17-9-6-12-25-23(17)21(22)15-7-4-3-5-8-15/h3-13,25H,2,14H2,1H3.
What are the key properties of ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate?
ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate is sourced from PubChem (CID 140970368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).