ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate

C24H26ClN3O2 — CID 54613199

IUPACethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C)CC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C24H26ClN3O2/c1-3-30-24(29)23-21(16-28-13-11-27(2)12-14-28)26-20-10-9-18(25)15-19(20)22(23)17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyFMTSJDAKXOSBJL-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.48
Rot. Bonds5

About ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate

ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate (PubChem CID 54613199) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate
PubChem CID54613199
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Nameethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C)CC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C24H26ClN3O2/c1-3-30-24(29)23-21(16-28-13-11-27(2)12-14-28)26-20-10-9-18(25)15-19(20)22(23)17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyFMTSJDAKXOSBJL-UHFFFAOYSA-N
XLogP4.48
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate (CID 54613199) is ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate is CCOC(=O)c1c(CN2CCN(C)CC2)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate?
The InChIKey is FMTSJDAKXOSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-3-30-24(29)23-21(16-28-13-11-27(2)12-14-28)26-20-10-9-18(25)15-19(20)22(23)17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate?
ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate has a molecular weight of 423.94 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-[(4-methylpiperazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 54613199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).