ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate

C27H25N3O4 — CID 68687677

IUPACethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2nc(CCc3ccccc3)c(Nc3ccc4c(c3)OCO4)n2c1
InChIInChI=1S/C27H25N3O4/c1-2-32-26(31)15-10-20-9-14-25-29-22(12-8-19-6-4-3-5-7-19)27(30(25)17-20)28-21-11-13-23-24(16-21)34-18-33-23/h3-7,9-11,13-17,28H,2,8,12,18H2,1H3
InChIKeyYQEBJJPEYLHKQK-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.17
Rot. Bonds8

About ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate

ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate (PubChem CID 68687677) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate
PubChem CID68687677
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nameethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2nc(CCc3ccccc3)c(Nc3ccc4c(c3)OCO4)n2c1
InChIInChI=1S/C27H25N3O4/c1-2-32-26(31)15-10-20-9-14-25-29-22(12-8-19-6-4-3-5-7-19)27(30(25)17-20)28-21-11-13-23-24(16-21)34-18-33-23/h3-7,9-11,13-17,28H,2,8,12,18H2,1H3
InChIKeyYQEBJJPEYLHKQK-UHFFFAOYSA-N
XLogP5.17
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate (CID 68687677) is ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate is CCOC(=O)C=Cc1ccc2nc(CCc3ccccc3)c(Nc3ccc4c(c3)OCO4)n2c1.
What is the InChIKey of ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate?
The InChIKey is YQEBJJPEYLHKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-2-32-26(31)15-10-20-9-14-25-29-22(12-8-19-6-4-3-5-7-19)27(30(25)17-20)28-21-11-13-23-24(16-21)34-18-33-23/h3-7,9-11,13-17,28H,2,8,12,18H2,1H3.
What are the key properties of ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate?
ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate has a molecular weight of 455.51 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1,3-benzodioxol-5-ylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-6-yl]prop-2-enoate is sourced from PubChem (CID 68687677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).