2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide

C25H27BrN4O4 — CID 162648956

IUPAC2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide
SMILESCOc1cc(NC(C)CCCNC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c2ncccc2c1
InChIInChI=1S/C25H27BrN4O4/c1-15(29-22-14-19(34-3)12-17-7-5-10-27-23(17)22)6-4-11-28-25(33)24(32)20-13-18(26)8-9-21(20)30-16(2)31/h5,7-10,12-15,29H,4,6,11H2,1-3H3,(H,28,33)(H,30,31)
InChIKeyLKSFLAHKBWODFJ-UHFFFAOYSA-N
MW527.42 g/mol
LogP4.54
Rot. Bonds10

About 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide

2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide (PubChem CID 162648956) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide
PubChem CID162648956
Molecular FormulaC25H27BrN4O4
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC Name2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide
SMILESCOc1cc(NC(C)CCCNC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c2ncccc2c1
InChIInChI=1S/C25H27BrN4O4/c1-15(29-22-14-19(34-3)12-17-7-5-10-27-23(17)22)6-4-11-28-25(33)24(32)20-13-18(26)8-9-21(20)30-16(2)31/h5,7-10,12-15,29H,4,6,11H2,1-3H3,(H,28,33)(H,30,31)
InChIKeyLKSFLAHKBWODFJ-UHFFFAOYSA-N
XLogP4.54
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide?
The IUPAC name of 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide (CID 162648956) is 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide.
What is the SMILES notation for 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide?
The canonical SMILES for 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide is COc1cc(NC(C)CCCNC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c2ncccc2c1.
What is the InChIKey of 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide?
The InChIKey is LKSFLAHKBWODFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-15(29-22-14-19(34-3)12-17-7-5-10-27-23(17)22)6-4-11-28-25(33)24(32)20-13-18(26)8-9-21(20)30-16(2)31/h5,7-10,12-15,29H,4,6,11H2,1-3H3,(H,28,33)(H,30,31).
What are the key properties of 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide?
2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide has a molecular weight of 527.42 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-5-bromophenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2-oxoacetamide is sourced from PubChem (CID 162648956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).