N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride

C28H25BrCl4N6O3 — CID 18923686

IUPACN-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cnc5ccccc5c4)c3Cl)cccn2c1Br.Cl.Cl
InChIInChI=1S/C28H23BrCl2N6O3.2ClH/c1-16-26(29)37-11-5-8-23(27(37)34-16)40-15-19-20(30)9-10-22(25(19)31)36(2)24(38)14-33-28(39)35-18-12-17-6-3-4-7-21(17)32-13-18;;/h3-13H,14-15H2,1-2H3,(H2,33,35,39);2*1H
InChIKeyJRPGYQAIDVJNPC-UHFFFAOYSA-N
MW715.26 g/mol
LogP7.47
Rot. Bonds7

About N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride

N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride (PubChem CID 18923686) has the molecular formula C28H25BrCl4N6O3 and a molecular weight of 715.26 g/mol. Its IUPAC name is N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride
PubChem CID18923686
Molecular FormulaC28H25BrCl4N6O3
Molecular Weight715.26 g/mol
Exact Mass711.99
IUPAC NameN-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cnc5ccccc5c4)c3Cl)cccn2c1Br.Cl.Cl
InChIInChI=1S/C28H23BrCl2N6O3.2ClH/c1-16-26(29)37-11-5-8-23(27(37)34-16)40-15-19-20(30)9-10-22(25(19)31)36(2)24(38)14-33-28(39)35-18-12-17-6-3-4-7-21(17)32-13-18;;/h3-13H,14-15H2,1-2H3,(H2,33,35,39);2*1H
InChIKeyJRPGYQAIDVJNPC-UHFFFAOYSA-N
XLogP7.47
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.26
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride?
The IUPAC name of N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride (CID 18923686) is N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride.
What is the SMILES notation for N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride?
The canonical SMILES for N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride is Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cnc5ccccc5c4)c3Cl)cccn2c1Br.Cl.Cl.
What is the InChIKey of N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride?
The InChIKey is JRPGYQAIDVJNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrCl2N6O3.2ClH/c1-16-26(29)37-11-5-8-23(27(37)34-16)40-15-19-20(30)9-10-22(25(19)31)36(2)24(38)14-33-28(39)35-18-12-17-6-3-4-7-21(17)32-13-18;;/h3-13H,14-15H2,1-2H3,(H2,33,35,39);2*1H.
What are the key properties of N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride?
N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride has a molecular weight of 715.26 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-(quinolin-3-ylcarbamoylamino)acetamide;dihydrochloride is sourced from PubChem (CID 18923686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).