methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate

C23H26N4O3 — CID 160840794

IUPACmethyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCCC1=Cc2ncc(CN3CCN(c4ccc(C(=O)OC)nc4)CC3)cc2CC1=O
InChIInChI=1S/C23H26N4O3/c1-3-17-11-21-18(12-22(17)28)10-16(13-24-21)15-26-6-8-27(9-7-26)19-4-5-20(25-14-19)23(29)30-2/h4-5,10-11,13-14H,3,6-9,12,15H2,1-2H3
InChIKeyWHSSEESNFITTRO-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.50
Rot. Bonds5

About methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate

methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate (PubChem CID 160840794) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate
PubChem CID160840794
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Namemethyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCCC1=Cc2ncc(CN3CCN(c4ccc(C(=O)OC)nc4)CC3)cc2CC1=O
InChIInChI=1S/C23H26N4O3/c1-3-17-11-21-18(12-22(17)28)10-16(13-24-21)15-26-6-8-27(9-7-26)19-4-5-20(25-14-19)23(29)30-2/h4-5,10-11,13-14H,3,6-9,12,15H2,1-2H3
InChIKeyWHSSEESNFITTRO-UHFFFAOYSA-N
XLogP2.50
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate (CID 160840794) is methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate is CCC1=Cc2ncc(CN3CCN(c4ccc(C(=O)OC)nc4)CC3)cc2CC1=O.
What is the InChIKey of methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate?
The InChIKey is WHSSEESNFITTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-17-11-21-18(12-22(17)28)10-16(13-24-21)15-26-6-8-27(9-7-26)19-4-5-20(25-14-19)23(29)30-2/h4-5,10-11,13-14H,3,6-9,12,15H2,1-2H3.
What are the key properties of methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate?
methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 160840794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).