ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate

C33H32BrCl2N5O6 — CID 54123401

IUPACethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1
InChIInChI=1S/C33H32BrCl2N5O6/c1-4-46-30(45)16-15-28(43)39-22-10-7-21(8-11-22)9-14-27(42)37-18-29(44)40(3)25-13-12-24(35)23(31(25)36)19-47-26-6-5-17-41-32(34)20(2)38-33(26)41/h5-14,17H,4,15-16,18-19H2,1-3H3,(H,37,42)(H,39,43)
InChIKeyNPHIEKGYVWGDJQ-UHFFFAOYSA-N
MW745.46 g/mol
LogP6.37
Rot. Bonds13

About ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate

ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate (PubChem CID 54123401) has the molecular formula C33H32BrCl2N5O6 and a molecular weight of 745.46 g/mol. Its IUPAC name is ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate
PubChem CID54123401
Molecular FormulaC33H32BrCl2N5O6
Molecular Weight745.46 g/mol
Exact Mass743.09
IUPAC Nameethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1
InChIInChI=1S/C33H32BrCl2N5O6/c1-4-46-30(45)16-15-28(43)39-22-10-7-21(8-11-22)9-14-27(42)37-18-29(44)40(3)25-13-12-24(35)23(31(25)36)19-47-26-6-5-17-41-32(34)20(2)38-33(26)41/h5-14,17H,4,15-16,18-19H2,1-3H3,(H,37,42)(H,39,43)
InChIKeyNPHIEKGYVWGDJQ-UHFFFAOYSA-N
XLogP6.37
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.46
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate (CID 54123401) is ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.
What is the InChIKey of ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate?
The InChIKey is NPHIEKGYVWGDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrCl2N5O6/c1-4-46-30(45)16-15-28(43)39-22-10-7-21(8-11-22)9-14-27(42)37-18-29(44)40(3)25-13-12-24(35)23(31(25)36)19-47-26-6-5-17-41-32(34)20(2)38-33(26)41/h5-14,17H,4,15-16,18-19H2,1-3H3,(H,37,42)(H,39,43).
What are the key properties of ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate?
ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate has a molecular weight of 745.46 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 54123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).