[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone

C24H26BrN3O — CID 123814929

IUPAC[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone
SMILESCCN(CC)Cc1cccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)c1
InChIInChI=1S/C24H26BrN3O/c1-3-28(4-2)15-16-6-5-7-19(12-16)27-23-20-13-18(25)10-11-22(20)26-14-21(23)24(29)17-8-9-17/h5-7,10-14,17H,3-4,8-9,15H2,1-2H3,(H,26,27)
InChIKeyUXXSNJYMGDIQJA-UHFFFAOYSA-N
MW452.40 g/mol
LogP6.18
Rot. Bonds8

About [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone

[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 123814929) has the molecular formula C24H26BrN3O and a molecular weight of 452.40 g/mol. Its IUPAC name is [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone
PubChem CID123814929
Molecular FormulaC24H26BrN3O
Molecular Weight452.40 g/mol
Exact Mass451.13
IUPAC Name[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone
SMILESCCN(CC)Cc1cccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)c1
InChIInChI=1S/C24H26BrN3O/c1-3-28(4-2)15-16-6-5-7-19(12-16)27-23-20-13-18(25)10-11-22(20)26-14-21(23)24(29)17-8-9-17/h5-7,10-14,17H,3-4,8-9,15H2,1-2H3,(H,26,27)
InChIKeyUXXSNJYMGDIQJA-UHFFFAOYSA-N
XLogP6.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone (CID 123814929) is [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone is CCN(CC)Cc1cccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)c1.
What is the InChIKey of [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is UXXSNJYMGDIQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O/c1-3-28(4-2)15-16-6-5-7-19(12-16)27-23-20-13-18(25)10-11-22(20)26-14-21(23)24(29)17-8-9-17/h5-7,10-14,17H,3-4,8-9,15H2,1-2H3,(H,26,27).
What are the key properties of [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone?
[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 452.40 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 123814929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).