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

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Related Compounds

tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate
CID 66715668
[6-bromo-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]-cyclopropylmethanone
CID 66715701
[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone
CID 123814929
[6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715828
4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde
CID 123263282
[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 66715679
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
[(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid
CID 141424383
[6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 66716832
ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
CID 23853008
ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23994873
[6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 86692887

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).