4-[(E)-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]-N-methylbenzamide;hydrochloride

C29H27BrCl3N5O4 — CID 18923352

IUPAC4-[(E)-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]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIInChI=1S/C29H26BrCl2N5O4.ClH/c1-17-27(30)37-14-4-5-23(28(37)35-17)41-16-20-21(31)11-12-22(26(20)32)36(3)25(39)15-34-24(38)13-8-18-6-9-19(10-7-18)29(40)33-2;/h4-14H,15-16H2,1-3H3,(H,33,40)(H,34,38);1H/b13-8+;
InChIKeyCMEYURXQZDMCTC-FNXZNAJJSA-N
MW695.83 g/mol
LogP5.86
Rot. Bonds9

About 4-[(E)-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]-N-methylbenzamide;hydrochloride

4-[(E)-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]-N-methylbenzamide;hydrochloride (PubChem CID 18923352) has the molecular formula C29H27BrCl3N5O4 and a molecular weight of 695.83 g/mol. Its IUPAC name is 4-[(E)-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]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-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]-N-methylbenzamide;hydrochloride
PubChem CID18923352
Molecular FormulaC29H27BrCl3N5O4
Molecular Weight695.83 g/mol
Exact Mass693.03
IUPAC Name4-[(E)-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]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIInChI=1S/C29H26BrCl2N5O4.ClH/c1-17-27(30)37-14-4-5-23(28(37)35-17)41-16-20-21(31)11-12-22(26(20)32)36(3)25(39)15-34-24(38)13-8-18-6-9-19(10-7-18)29(40)33-2;/h4-14H,15-16H2,1-3H3,(H,33,40)(H,34,38);1H/b13-8+;
InChIKeyCMEYURXQZDMCTC-FNXZNAJJSA-N
XLogP5.86
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.83
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(E)-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]-N-methylbenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-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]-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-[(E)-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]-N-methylbenzamide;hydrochloride (CID 18923352) is 4-[(E)-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]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(E)-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]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[(E)-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]-N-methylbenzamide;hydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl.
What is the InChIKey of 4-[(E)-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]-N-methylbenzamide;hydrochloride?
The InChIKey is CMEYURXQZDMCTC-FNXZNAJJSA-N. The full InChI is InChI=1S/C29H26BrCl2N5O4.ClH/c1-17-27(30)37-14-4-5-23(28(37)35-17)41-16-20-21(31)11-12-22(26(20)32)36(3)25(39)15-34-24(38)13-8-18-6-9-19(10-7-18)29(40)33-2;/h4-14H,15-16H2,1-3H3,(H,33,40)(H,34,38);1H/b13-8+;.
What are the key properties of 4-[(E)-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]-N-methylbenzamide;hydrochloride?
4-[(E)-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]-N-methylbenzamide;hydrochloride has a molecular weight of 695.83 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-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]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 18923352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).