2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one

C36H35N5O — CID 134337622

IUPAC2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one
SMILESO=c1[nH]c2cc3c(cc2nc1Cc1ccccc1)C(CCCN1CCCCC1)C(c1ccc(-c2ccncc2)cc1)=N3
InChIInChI=1S/C36H35N5O/c42-36-34(22-25-8-3-1-4-9-25)38-32-23-30-29(10-7-21-41-19-5-2-6-20-41)35(39-31(30)24-33(32)40-36)28-13-11-26(12-14-28)27-15-17-37-18-16-27/h1,3-4,8-9,11-18,23-24,29H,2,5-7,10,19-22H2,(H,40,42)
InChIKeyFEJYYDPLRCLWGQ-UHFFFAOYSA-N
MW553.71 g/mol
LogP7.06
Rot. Bonds8

About 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one

2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one (PubChem CID 134337622) has the molecular formula C36H35N5O and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one.

Molecular Properties

Compound Name2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one
PubChem CID134337622
Molecular FormulaC36H35N5O
Molecular Weight553.71 g/mol
Exact Mass553.28
IUPAC Name2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one
SMILESO=c1[nH]c2cc3c(cc2nc1Cc1ccccc1)C(CCCN1CCCCC1)C(c1ccc(-c2ccncc2)cc1)=N3
InChIInChI=1S/C36H35N5O/c42-36-34(22-25-8-3-1-4-9-25)38-32-23-30-29(10-7-21-41-19-5-2-6-20-41)35(39-31(30)24-33(32)40-36)28-13-11-26(12-14-28)27-15-17-37-18-16-27/h1,3-4,8-9,11-18,23-24,29H,2,5-7,10,19-22H2,(H,40,42)
InChIKeyFEJYYDPLRCLWGQ-UHFFFAOYSA-N
XLogP7.06
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-2-(2-methylquinolin-6-yl)-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 70796993
7-benzyl-1-(2-phenylethyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 70797051
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
3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
CID 46390383
7-benzyl-1-(2-phenylethyl)-2-sulfanylidene-3,5-dihydroimidazo[4,5-g]quinoxalin-6-one
CID 102156431
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298
2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 117074853
2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-6-pyridin-4-ylquinazolin-4-one
CID 11669670

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one?
The IUPAC name of 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one (CID 134337622) is 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one.
What is the SMILES notation for 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one?
The canonical SMILES for 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one is O=c1[nH]c2cc3c(cc2nc1Cc1ccccc1)C(CCCN1CCCCC1)C(c1ccc(-c2ccncc2)cc1)=N3.
What is the InChIKey of 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one?
The InChIKey is FEJYYDPLRCLWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O/c42-36-34(22-25-8-3-1-4-9-25)38-32-23-30-29(10-7-21-41-19-5-2-6-20-41)35(39-31(30)24-33(32)40-36)28-13-11-26(12-14-28)27-15-17-37-18-16-27/h1,3-4,8-9,11-18,23-24,29H,2,5-7,10,19-22H2,(H,40,42).
What are the key properties of 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one?
2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one has a molecular weight of 553.71 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-(3-piperidin-1-ylpropyl)-7-(4-pyridin-4-ylphenyl)-4,8-dihydropyrrolo[3,2-g]quinoxalin-3-one is sourced from PubChem (CID 134337622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).