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

C25H29BrCl2N4O3 — CID 18923575

IUPACN-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide
SMILESCCCCCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIInChI=1S/C25H29BrCl2N4O3/c1-4-5-6-7-10-21(33)29-14-22(34)31(3)19-12-11-18(27)17(23(19)28)15-35-20-9-8-13-32-24(26)16(2)30-25(20)32/h8-9,11-13H,4-7,10,14-15H2,1-3H3,(H,29,33)
InChIKeyNITUQZJLUWPDNA-UHFFFAOYSA-N
MW584.34 g/mol
LogP6.34
Rot. Bonds11

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

N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide (PubChem CID 18923575) has the molecular formula C25H29BrCl2N4O3 and a molecular weight of 584.34 g/mol. Its IUPAC name is N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide.

Molecular Properties

Compound NameN-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide
PubChem CID18923575
Molecular FormulaC25H29BrCl2N4O3
Molecular Weight584.34 g/mol
Exact Mass582.08
IUPAC NameN-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide
SMILESCCCCCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIInChI=1S/C25H29BrCl2N4O3/c1-4-5-6-7-10-21(33)29-14-22(34)31(3)19-12-11-18(27)17(23(19)28)15-35-20-9-8-13-32-24(26)16(2)30-25(20)32/h8-9,11-13H,4-7,10,14-15H2,1-3H3,(H,29,33)
InChIKeyNITUQZJLUWPDNA-UHFFFAOYSA-N
XLogP6.34
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.34
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide?
The IUPAC name of N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide (CID 18923575) is N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide.
What is the SMILES notation for N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide?
The canonical SMILES for N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide is CCCCCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl.
What is the InChIKey of N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide?
The InChIKey is NITUQZJLUWPDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrCl2N4O3/c1-4-5-6-7-10-21(33)29-14-22(34)31(3)19-12-11-18(27)17(23(19)28)15-35-20-9-8-13-32-24(26)16(2)30-25(20)32/h8-9,11-13H,4-7,10,14-15H2,1-3H3,(H,29,33).
What are the key properties of N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide?
N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide has a molecular weight of 584.34 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]heptanamide is sourced from PubChem (CID 18923575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).