2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide

C28H27N5O4 — CID 3237403

IUPAC2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide
SMILESCOc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C28H27N5O4/c1-37-24-11-5-4-10-23(24)33-19-22(20-8-2-3-9-21(20)28(33)36)27(35)30-18-26(34)32-16-14-31(15-17-32)25-12-6-7-13-29-25/h2-13,19H,14-18H2,1H3,(H,30,35)
InChIKeyMDYNVKNLFNKQJO-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.47
Rot. Bonds6

About 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide

2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide (PubChem CID 3237403) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide
PubChem CID3237403
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide
SMILESCOc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C28H27N5O4/c1-37-24-11-5-4-10-23(24)33-19-22(20-8-2-3-9-21(20)28(33)36)27(35)30-18-26(34)32-16-14-31(15-17-32)25-12-6-7-13-29-25/h2-13,19H,14-18H2,1H3,(H,30,35)
InChIKeyMDYNVKNLFNKQJO-UHFFFAOYSA-N
XLogP2.47
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide (CID 3237403) is 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide is COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide?
The InChIKey is MDYNVKNLFNKQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-37-24-11-5-4-10-23(24)33-19-22(20-8-2-3-9-21(20)28(33)36)27(35)30-18-26(34)32-16-14-31(15-17-32)25-12-6-7-13-29-25/h2-13,19H,14-18H2,1H3,(H,30,35).
What are the key properties of 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide?
2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 3237403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).