ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate

C27H26N4O4 — CID 135300450

IUPACethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate
SMILESCCOC(=O)Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1=O
InChIInChI=1S/C27H26N4O4/c1-2-35-25(32)17-31-13-10-18-14-19(6-8-21(18)27(31)34)24-16-28-22-9-7-20(15-23(22)29-24)26(33)30-11-4-3-5-12-30/h6-10,13-16H,2-5,11-12,17H2,1H3
InChIKeyPUCPSQNYZKOCPP-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.80
Rot. Bonds5

About ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate

ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate (PubChem CID 135300450) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate
PubChem CID135300450
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Nameethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate
SMILESCCOC(=O)Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1=O
InChIInChI=1S/C27H26N4O4/c1-2-35-25(32)17-31-13-10-18-14-19(6-8-21(18)27(31)34)24-16-28-22-9-7-20(15-23(22)29-24)26(33)30-11-4-3-5-12-30/h6-10,13-16H,2-5,11-12,17H2,1H3
InChIKeyPUCPSQNYZKOCPP-UHFFFAOYSA-N
XLogP3.80
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate (CID 135300450) is ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate is CCOC(=O)Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1=O.
What is the InChIKey of ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate?
The InChIKey is PUCPSQNYZKOCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-2-35-25(32)17-31-13-10-18-14-19(6-8-21(18)27(31)34)24-16-28-22-9-7-20(15-23(22)29-24)26(33)30-11-4-3-5-12-30/h6-10,13-16H,2-5,11-12,17H2,1H3.
What are the key properties of ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate?
ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate has a molecular weight of 470.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-oxo-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-2-yl]acetate is sourced from PubChem (CID 135300450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).