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]-N-[2-(methylamino)-2-oxoethyl]benzamide

C31H29BrCl2N6O5 — CID 54485061

IUPAC4-[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-[2-(methylamino)-2-oxoethyl]benzamide
SMILESCNC(=O)CNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1
InChIInChI=1S/C31H29BrCl2N6O5/c1-18-29(32)40-14-4-5-24(30(40)38-18)45-17-21-22(33)11-12-23(28(21)34)39(3)27(43)16-36-25(41)13-8-19-6-9-20(10-7-19)31(44)37-15-26(42)35-2/h4-14H,15-17H2,1-3H3,(H,35,42)(H,36,41)(H,37,44)
InChIKeyXRSDNAAMPYHMBO-UHFFFAOYSA-N
MW716.42 g/mol
LogP4.56
Rot. Bonds11

About 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]-N-[2-(methylamino)-2-oxoethyl]benzamide

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]-N-[2-(methylamino)-2-oxoethyl]benzamide (PubChem CID 54485061) has the molecular formula C31H29BrCl2N6O5 and a molecular weight of 716.42 g/mol. Its IUPAC name is 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]-N-[2-(methylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[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-[2-(methylamino)-2-oxoethyl]benzamide
PubChem CID54485061
Molecular FormulaC31H29BrCl2N6O5
Molecular Weight716.42 g/mol
Exact Mass714.08
IUPAC Name4-[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-[2-(methylamino)-2-oxoethyl]benzamide
SMILESCNC(=O)CNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1
InChIInChI=1S/C31H29BrCl2N6O5/c1-18-29(32)40-14-4-5-24(30(40)38-18)45-17-21-22(33)11-12-23(28(21)34)39(3)27(43)16-36-25(41)13-8-19-6-9-20(10-7-19)31(44)37-15-26(42)35-2/h4-14H,15-17H2,1-3H3,(H,35,42)(H,36,41)(H,37,44)
InChIKeyXRSDNAAMPYHMBO-UHFFFAOYSA-N
XLogP4.56
TPSA134.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.42
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]-N-[2-(methylamino)-2-oxoethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[2-(methylamino)-2-oxoethyl]benzamide?
The IUPAC name of 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]-N-[2-(methylamino)-2-oxoethyl]benzamide (CID 54485061) is 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]-N-[2-(methylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 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]-N-[2-(methylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 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]-N-[2-(methylamino)-2-oxoethyl]benzamide is CNC(=O)CNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.
What is the InChIKey of 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]-N-[2-(methylamino)-2-oxoethyl]benzamide?
The InChIKey is XRSDNAAMPYHMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrCl2N6O5/c1-18-29(32)40-14-4-5-24(30(40)38-18)45-17-21-22(33)11-12-23(28(21)34)39(3)27(43)16-36-25(41)13-8-19-6-9-20(10-7-19)31(44)37-15-26(42)35-2/h4-14H,15-17H2,1-3H3,(H,35,42)(H,36,41)(H,37,44).
What are the key properties of 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]-N-[2-(methylamino)-2-oxoethyl]benzamide?
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]-N-[2-(methylamino)-2-oxoethyl]benzamide has a molecular weight of 716.42 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[2-(methylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 54485061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).