2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid

C23H22BrN3O3 — CID 66715486

IUPAC2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)cc1
InChIInChI=1S/C23H22BrN3O3/c1-23(2,27-22(29)30)14-5-8-16(9-6-14)26-20-17-11-15(24)7-10-19(17)25-12-18(20)21(28)13-3-4-13/h5-13,27H,3-4H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyUCYOSGSERCZBEM-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.84
Rot. Bonds6

About 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid

2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid (PubChem CID 66715486) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid
PubChem CID66715486
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)cc1
InChIInChI=1S/C23H22BrN3O3/c1-23(2,27-22(29)30)14-5-8-16(9-6-14)26-20-17-11-15(24)7-10-19(17)25-12-18(20)21(28)13-3-4-13/h5-13,27H,3-4H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyUCYOSGSERCZBEM-UHFFFAOYSA-N
XLogP5.84
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid 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 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid (CID 66715486) is 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid is CC(C)(NC(=O)O)c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)cc1.
What is the InChIKey of 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid?
The InChIKey is UCYOSGSERCZBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-23(2,27-22(29)30)14-5-8-16(9-6-14)26-20-17-11-15(24)7-10-19(17)25-12-18(20)21(28)13-3-4-13/h5-13,27H,3-4H2,1-2H3,(H,25,26)(H,29,30).
What are the key properties of 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid?
2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid has a molecular weight of 468.35 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 66715486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).