3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate

C24H24ClIN4O3 — CID 129029139

IUPAC3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESNc1ccccc1-c1cc(Cl)c2ccc(C(=O)N3CCN(C(=O)OCCCI)CC3)cc2n1
InChIInChI=1S/C24H24ClIN4O3/c25-19-15-22(18-4-1-2-5-20(18)27)28-21-14-16(6-7-17(19)21)23(31)29-9-11-30(12-10-29)24(32)33-13-3-8-26/h1-2,4-7,14-15H,3,8-13,27H2
InChIKeyJMMCTXRFCFBCJS-UHFFFAOYSA-N
MW578.84 g/mol
LogP4.86
Rot. Bonds5

About 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate

3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 129029139) has the molecular formula C24H24ClIN4O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID129029139
Molecular FormulaC24H24ClIN4O3
Molecular Weight578.84 g/mol
Exact Mass578.06
IUPAC Name3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
SMILESNc1ccccc1-c1cc(Cl)c2ccc(C(=O)N3CCN(C(=O)OCCCI)CC3)cc2n1
InChIInChI=1S/C24H24ClIN4O3/c25-19-15-22(18-4-1-2-5-20(18)27)28-21-14-16(6-7-17(19)21)23(31)29-9-11-30(12-10-29)24(32)33-13-3-8-26/h1-2,4-7,14-15H,3,8-13,27H2
InChIKeyJMMCTXRFCFBCJS-UHFFFAOYSA-N
XLogP4.86
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.84
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292885
butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292179
propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292717
propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126753708
propyl 4-[4-chloro-2-(4-fluoro-3-formylphenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 129029414
propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126753641
propyl 4-[4-chloro-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126754081
but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292533
3-iodopropyl 3-(4-chloroquinoline-7-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 145292890
butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
CID 145292842
butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292408
propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163946750

Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate (CID 129029139) is 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate is Nc1ccccc1-c1cc(Cl)c2ccc(C(=O)N3CCN(C(=O)OCCCI)CC3)cc2n1.
What is the InChIKey of 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is JMMCTXRFCFBCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClIN4O3/c25-19-15-22(18-4-1-2-5-20(18)27)28-21-14-16(6-7-17(19)21)23(31)29-9-11-30(12-10-29)24(32)33-13-3-8-26/h1-2,4-7,14-15H,3,8-13,27H2.
What are the key properties of 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate?
3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 578.84 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropyl 4-[2-(2-aminophenyl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 129029139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).