[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate

C20H22ClN3O4 — CID 55540819

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2cc3cc(Cl)ccc3nc2C)CC1
InChIInChI=1S/C20H22ClN3O4/c1-12-17(11-15-10-16(21)4-5-18(15)22-12)20(27)28-13(2)19(26)24-8-6-23(7-9-24)14(3)25/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyRWZJOXFAVBVPOB-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.43
Rot. Bonds3

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate (PubChem CID 55540819) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
PubChem CID55540819
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2cc3cc(Cl)ccc3nc2C)CC1
InChIInChI=1S/C20H22ClN3O4/c1-12-17(11-15-10-16(21)4-5-18(15)22-12)20(27)28-13(2)19(26)24-8-6-23(7-9-24)14(3)25/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyRWZJOXFAVBVPOB-UHFFFAOYSA-N
XLogP2.43
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate with MolForge

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Related Compounds

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55524833
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 55477485
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676501
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 55477374
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 55541390
[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413333
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55541423
(6-chloro-2-methylquinolin-3-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 41337289
[2-(3-methylbutylamino)-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676349
(2S)-1-(4-acetylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 95286382
(6-chloro-2-methylquinolin-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46536259
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 55525859

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate (CID 55540819) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate is CC(=O)N1CCN(C(=O)C(C)OC(=O)c2cc3cc(Cl)ccc3nc2C)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate?
The InChIKey is RWZJOXFAVBVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-12-17(11-15-10-16(21)4-5-18(15)22-12)20(27)28-13(2)19(26)24-8-6-23(7-9-24)14(3)25/h4-5,10-11,13H,6-9H2,1-3H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate has a molecular weight of 403.87 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 55540819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).