methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate

C25H29N3O4 — CID 135126791

IUPACmethyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CCN3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C25H29N3O4/c1-31-20-6-3-19(4-7-20)17-28-13-11-27(12-14-28)10-9-18-5-8-21-23(15-18)26-16-22(24(21)29)25(30)32-2/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,29)
InChIKeyVKVYFRMPKRFKBD-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.68
Rot. Bonds7

About methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate

methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 135126791) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID135126791
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namemethyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CCN3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O
InChIInChI=1S/C25H29N3O4/c1-31-20-6-3-19(4-7-20)17-28-13-11-27(12-14-28)10-9-18-5-8-21-23(15-18)26-16-22(24(21)29)25(30)32-2/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,29)
InChIKeyVKVYFRMPKRFKBD-UHFFFAOYSA-N
XLogP2.68
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 118451648
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 39984765
methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 11501462
3-[4-(aminomethyl)-4-hydroxypiperidine-1-carbonyl]-7-methoxy-1H-quinolin-4-one
CID 138001661
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945
6-methoxy-N-[(4-methoxyphenyl)methyl]-1H-indole-3-carboxamide
CID 113206539
6-methoxy-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 91639821
6-chloro-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 18473143
2-(4-chlorophenyl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 113074346
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate (CID 135126791) is methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(CCN3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O.
What is the InChIKey of methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is VKVYFRMPKRFKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-31-20-6-3-19(4-7-20)17-28-13-11-27(12-14-28)10-9-18-5-8-21-23(15-18)26-16-22(24(21)29)25(30)32-2/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,29).
What are the key properties of methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135126791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).