methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate

C23H25N3O4 — CID 135126777

IUPACmethyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-29-18-6-4-17(5-7-18)26-11-9-25(10-12-26)15-16-3-8-19-21(13-16)24-14-20(22(19)27)23(28)30-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)
InChIKeyYYFCTJWKXSBMTL-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.65
Rot. Bonds5

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

methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 135126777) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID135126777
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-29-18-6-4-17(5-7-18)26-11-9-25(10-12-26)15-16-3-8-19-21(13-16)24-14-20(22(19)27)23(28)30-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)
InChIKeyYYFCTJWKXSBMTL-UHFFFAOYSA-N
XLogP2.65
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 1476756
Ethyl 6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 228284
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126780
4-Hydroxy-6-methoxyquinoline-3-carboxylic acid
CID 255289
ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
CID 73350929
Methyl 6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 16681664
ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607695
methyl 6-ethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 102614575
methyl 6-methoxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 134603732
methyl 7-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylate
CID 134603744
methyl 6-(4-fluorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 134603747
methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 134603758

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate (CID 135126777) is methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O.
What is the InChIKey of methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is YYFCTJWKXSBMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-18-6-4-17(5-7-18)26-11-9-25(10-12-26)15-16-3-8-19-21(13-16)24-14-20(22(19)27)23(28)30-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27).
What are the key properties of methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135126777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).