methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate

C24H27N3O3 — CID 134603735

IUPACmethyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccccc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C24H27N3O3/c1-17-12-20-22(25-14-21(23(20)28)24(29)30-2)13-19(17)16-27-10-8-26(9-11-27)15-18-6-4-3-5-7-18/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,25,28)
InChIKeyQSUZXQPGKLVDBU-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.94
Rot. Bonds5

About methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate

methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 134603735) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID134603735
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namemethyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccccc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C24H27N3O3/c1-17-12-20-22(25-14-21(23(20)28)24(29)30-2)13-19(17)16-27-10-8-26(9-11-27)15-18-6-4-3-5-7-18/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,25,28)
InChIKeyQSUZXQPGKLVDBU-UHFFFAOYSA-N
XLogP2.94
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

Amquinate
CID 28414
Ethyl 4-hydroxybenzo(h)quinoline-3-carboxylate
CID 613604
6-Benzyl-3-ethoxycarbonyl-4-quinolone
CID 11529633
Gnf-PF-4421
CID 684193
Ethyl 6-isopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 690399
propyl 6-benzyl-4-oxo-1H-quinoline-3-carboxylate
CID 11594914
ethyl 4-oxo-6-propyl-1H-quinoline-3-carboxylate
CID 11572455
methyl 6-butyl-4-oxo-1H-quinoline-3-carboxylate
CID 113716445
methyl 6-methyl-4-oxo-7-[(4-phenylpiperazin-1-yl)methyl]-1H-quinoline-3-carboxylate
CID 135126779
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126780
methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126781
methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
CID 135127193

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 134603735) is methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccccc4)CC3)c(C)cc2c1=O.
What is the InChIKey of methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is QSUZXQPGKLVDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-12-20-22(25-14-21(23(20)28)24(29)30-2)13-19(17)16-27-10-8-26(9-11-27)15-18-6-4-3-5-7-18/h3-7,12-14H,8-11,15-16H2,1-2H3,(H,25,28).
What are the key properties of methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-benzylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 134603735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).