7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one

C34H34N6O — CID 70796993

IUPAC7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCc1ccc2cc(-c3nc4cc5[nH]c(=O)c(Cc6ccccc6)nc5cc4n3CCCN3CCCCC3)ccc2n1
InChIInChI=1S/C34H34N6O/c1-23-11-12-25-20-26(13-14-27(25)35-23)33-37-30-21-28-29(36-31(34(41)38-28)19-24-9-4-2-5-10-24)22-32(30)40(33)18-8-17-39-15-6-3-7-16-39/h2,4-5,9-14,20-22H,3,6-8,15-19H2,1H3,(H,38,41)
InChIKeyLTSBULWHKQLKQP-UHFFFAOYSA-N
MW542.69 g/mol
LogP6.26
Rot. Bonds7

About 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one

7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 70796993) has the molecular formula C34H34N6O and a molecular weight of 542.69 g/mol. Its IUPAC name is 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID70796993
Molecular FormulaC34H34N6O
Molecular Weight542.69 g/mol
Exact Mass542.28
IUPAC Name7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCc1ccc2cc(-c3nc4cc5[nH]c(=O)c(Cc6ccccc6)nc5cc4n3CCCN3CCCCC3)ccc2n1
InChIInChI=1S/C34H34N6O/c1-23-11-12-25-20-26(13-14-27(25)35-23)33-37-30-21-28-29(36-31(34(41)38-28)19-24-9-4-2-5-10-24)22-32(30)40(33)18-8-17-39-15-6-3-7-16-39/h2,4-5,9-14,20-22H,3,6-8,15-19H2,1H3,(H,38,41)
InChIKeyLTSBULWHKQLKQP-UHFFFAOYSA-N
XLogP6.26
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-2-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 123999098
7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 70797039
7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(5-pyridin-4-ylthiophen-2-yl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 50923388
7-[(4-hydroxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 70796990
7-benzyl-2-(1-phenylpiperidin-4-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 123356785
7-benzyl-1-(2-phenylethyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 70797051
7-benzyl-2-dibenzofuran-2-yl-1-(2-hydroxy-2-methylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 123949552
2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one
CID 134337622
1-butyl-2-(4-tert-butylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
CID 24789779
tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate
CID 70796918
7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one
CID 102156431
3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
CID 46390383

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 70796993) is 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one is Cc1ccc2cc(-c3nc4cc5[nH]c(=O)c(Cc6ccccc6)nc5cc4n3CCCN3CCCCC3)ccc2n1.
What is the InChIKey of 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is LTSBULWHKQLKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O/c1-23-11-12-25-20-26(13-14-27(25)35-23)33-37-30-21-28-29(36-31(34(41)38-28)19-24-9-4-2-5-10-24)22-32(30)40(33)18-8-17-39-15-6-3-7-16-39/h2,4-5,9-14,20-22H,3,6-8,15-19H2,1H3,(H,38,41).
What are the key properties of 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 542.69 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 70796993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).