7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one

C33H37N5O4 — CID 70797039

IUPAC7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCOc1cc(-c2nc3cc4[nH]c(=O)c(Cc5ccccc5)nc4cc3n2CCCCN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C33H37N5O4/c1-40-29-18-23(19-30(41-2)31(29)42-3)32-35-26-20-24-25(34-27(33(39)36-24)17-22-11-5-4-6-12-22)21-28(26)38(32)16-10-9-15-37-13-7-8-14-37/h4-6,11-12,18-21H,7-10,13-17H2,1-3H3,(H,36,39)
InChIKeyMCSACYZWGZWVJC-UHFFFAOYSA-N
MW567.69 g/mol
LogP5.43
Rot. Bonds11

About 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one

7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 70797039) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID70797039
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCOc1cc(-c2nc3cc4[nH]c(=O)c(Cc5ccccc5)nc4cc3n2CCCCN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C33H37N5O4/c1-40-29-18-23(19-30(41-2)31(29)42-3)32-35-26-20-24-25(34-27(33(39)36-24)17-22-11-5-4-6-12-22)21-28(26)38(32)16-10-9-15-37-13-7-8-14-37/h4-6,11-12,18-21H,7-10,13-17H2,1-3H3,(H,36,39)
InChIKeyMCSACYZWGZWVJC-UHFFFAOYSA-N
XLogP5.43
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 70797039) is 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one is COc1cc(-c2nc3cc4[nH]c(=O)c(Cc5ccccc5)nc4cc3n2CCCCN2CCCC2)cc(OC)c1OC.
What is the InChIKey of 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is MCSACYZWGZWVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-40-29-18-23(19-30(41-2)31(29)42-3)32-35-26-20-24-25(34-27(33(39)36-24)17-22-11-5-4-6-12-22)21-28(26)38(32)16-10-9-15-37-13-7-8-14-37/h4-6,11-12,18-21H,7-10,13-17H2,1-3H3,(H,36,39).
What are the key properties of 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 567.69 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(4-pyrrolidin-1-ylbutyl)-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 70797039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).