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-(3-methoxypropyl)benzamide

C32H32BrCl2N5O5 — CID 54261808

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-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1
InChIInChI=1S/C32H32BrCl2N5O5/c1-20-30(33)40-16-4-6-26(31(40)38-20)45-19-23-24(34)12-13-25(29(23)35)39(2)28(42)18-37-27(41)14-9-21-7-10-22(11-8-21)32(43)36-15-5-17-44-3/h4,6-14,16H,5,15,17-19H2,1-3H3,(H,36,43)(H,37,41)
InChIKeyREAXLABDFIXUST-UHFFFAOYSA-N
MW717.45 g/mol
LogP5.85
Rot. Bonds13

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-(3-methoxypropyl)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-(3-methoxypropyl)benzamide (PubChem CID 54261808) has the molecular formula C32H32BrCl2N5O5 and a molecular weight of 717.45 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-(3-methoxypropyl)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-(3-methoxypropyl)benzamide
PubChem CID54261808
Molecular FormulaC32H32BrCl2N5O5
Molecular Weight717.45 g/mol
Exact Mass715.10
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-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1
InChIInChI=1S/C32H32BrCl2N5O5/c1-20-30(33)40-16-4-6-26(31(40)38-20)45-19-23-24(34)12-13-25(29(23)35)39(2)28(42)18-37-27(41)14-9-21-7-10-22(11-8-21)32(43)36-15-5-17-44-3/h4,6-14,16H,5,15,17-19H2,1-3H3,(H,36,43)(H,37,41)
InChIKeyREAXLABDFIXUST-UHFFFAOYSA-N
XLogP5.85
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.45
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)benzamide with MolForge

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Related Compounds

FR191413
CID 10394861
FR167344
CID 9810391
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,N-dimethylbenzamide;hydrochloride
CID 9810390
4-{(E)-2-[({[2,4-Dichloro-3-(2-methoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N,N-dimethyl-benzamide
CID 10627732
(E)-3-(6-Acetylamino-pyridin-3-yl)-N-({[2,4-dichloro-3-(2-methoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-acrylamide
CID 10675243
4-{(E)-2-[({[2,4-Dichloro-3-(2-methoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10722424
{4-[3-({2-[(E)-3-(6-Acetylamino-pyridin-3-yl)-acryloylamino]-acetyl}-methyl-amino)-2,6-dichloro-benzyloxy]-2-methoxy-benzoimidazol-1-yl}-acetic acid ethyl ester
CID 11422541
(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride
CID 18923341
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
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride
CID 18923431
(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride
CID 18923465
5-[(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-methylpyridine-2-carboxamide;dihydrochloride
CID 18923711

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-(3-methoxypropyl)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-(3-methoxypropyl)benzamide (CID 54261808) 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-(3-methoxypropyl)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-(3-methoxypropyl)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-(3-methoxypropyl)benzamide is COCCCNC(=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-(3-methoxypropyl)benzamide?
The InChIKey is REAXLABDFIXUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrCl2N5O5/c1-20-30(33)40-16-4-6-26(31(40)38-20)45-19-23-24(34)12-13-25(29(23)35)39(2)28(42)18-37-27(41)14-9-21-7-10-22(11-8-21)32(43)36-15-5-17-44-3/h4,6-14,16H,5,15,17-19H2,1-3H3,(H,36,43)(H,37,41).
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-(3-methoxypropyl)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-(3-methoxypropyl)benzamide has a molecular weight of 717.45 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 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-(3-methoxypropyl)benzamide is sourced from PubChem (CID 54261808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).