3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride

C28H28BrCl3N6O4 — CID 23371747

IUPAC3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)cccn2c1Br.Cl
InChIInChI=1S/C28H27BrCl2N6O4.ClH/c1-16-25(29)37-12-6-9-22(26(37)33-16)41-15-19-20(30)10-11-21(24(19)31)36(4)23(38)14-32-28(40)34-18-8-5-7-17(13-18)27(39)35(2)3;/h5-13H,14-15H2,1-4H3,(H2,32,34,40);1H
InChIKeyPQSOKWBCARQSMM-UHFFFAOYSA-N
MW698.83 g/mol
LogP6.20
Rot. Bonds8

About 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride

3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride (PubChem CID 23371747) has the molecular formula C28H28BrCl3N6O4 and a molecular weight of 698.83 g/mol. Its IUPAC name is 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride
PubChem CID23371747
Molecular FormulaC28H28BrCl3N6O4
Molecular Weight698.83 g/mol
Exact Mass696.04
IUPAC Name3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)cccn2c1Br.Cl
InChIInChI=1S/C28H27BrCl2N6O4.ClH/c1-16-25(29)37-12-6-9-22(26(37)33-16)41-15-19-20(30)10-11-21(24(19)31)36(4)23(38)14-32-28(40)34-18-8-5-7-17(13-18)27(39)35(2)3;/h5-13H,14-15H2,1-4H3,(H2,32,34,40);1H
InChIKeyPQSOKWBCARQSMM-UHFFFAOYSA-N
XLogP6.20
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride (CID 23371747) is 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride is Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)cccn2c1Br.Cl.
What is the InChIKey of 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is PQSOKWBCARQSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrCl2N6O4.ClH/c1-16-25(29)37-12-6-9-22(26(37)33-16)41-15-19-20(30)10-11-21(24(19)31)36(4)23(38)14-32-28(40)34-18-8-5-7-17(13-18)27(39)35(2)3;/h5-13H,14-15H2,1-4H3,(H2,32,34,40);1H.
What are the key properties of 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride?
3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 698.83 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 23371747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).