N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide

C24H22N4O3 — CID 172583284

IUPACN-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide
SMILESCN(C[C@@H]1CCO1)C(=O)c1ccc2ncc(-c3ccc4c(=O)n(C)ccc4c3)nc2c1
InChIInChI=1S/C24H22N4O3/c1-27-9-7-15-11-16(3-5-19(15)24(27)30)22-13-25-20-6-4-17(12-21(20)26-22)23(29)28(2)14-18-8-10-31-18/h3-7,9,11-13,18H,8,10,14H2,1-2H3/t18-/m0/s1
InChIKeyYNBBFIAOHLIRKO-SFHVURJKSA-N
MW414.47 g/mol
LogP3.01
Rot. Bonds4

About N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide

N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide (PubChem CID 172583284) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide
PubChem CID172583284
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC NameN-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide
SMILESCN(C[C@@H]1CCO1)C(=O)c1ccc2ncc(-c3ccc4c(=O)n(C)ccc4c3)nc2c1
InChIInChI=1S/C24H22N4O3/c1-27-9-7-15-11-16(3-5-19(15)24(27)30)22-13-25-20-6-4-17(12-21(20)26-22)23(29)28(2)14-18-8-10-31-18/h3-7,9,11-13,18H,8,10,14H2,1-2H3/t18-/m0/s1
InChIKeyYNBBFIAOHLIRKO-SFHVURJKSA-N
XLogP3.01
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide?
The IUPAC name of N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide (CID 172583284) is N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide.
What is the SMILES notation for N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide?
The canonical SMILES for N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide is CN(C[C@@H]1CCO1)C(=O)c1ccc2ncc(-c3ccc4c(=O)n(C)ccc4c3)nc2c1.
What is the InChIKey of N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide?
The InChIKey is YNBBFIAOHLIRKO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-27-9-7-15-11-16(3-5-19(15)24(27)30)22-13-25-20-6-4-17(12-21(20)26-22)23(29)28(2)14-18-8-10-31-18/h3-7,9,11-13,18H,8,10,14H2,1-2H3/t18-/m0/s1.
What are the key properties of N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide?
N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methyl-1-oxoisoquinolin-6-yl)-N-[[(2S)-oxetan-2-yl]methyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 172583284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).