[2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate

C26H26N6O3 — CID 70154720

IUPAC[2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(CCCCN)c3ccccc23)nc2cc3nc(C)c(C)nc3cc21
InChIInChI=1S/C26H26N6O3/c1-15-16(2)29-21-13-24-22(12-20(21)28-15)30-25(26(34)32(24)35-17(3)33)19-14-31(11-7-6-10-27)23-9-5-4-8-18(19)23/h4-5,8-9,12-14H,6-7,10-11,27H2,1-3H3
InChIKeyHWKOSYUPRXTRAW-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.29
Rot. Bonds6

About [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate

[2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate (PubChem CID 70154720) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate.

Molecular Properties

Compound Name[2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
PubChem CID70154720
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name[2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(CCCCN)c3ccccc23)nc2cc3nc(C)c(C)nc3cc21
InChIInChI=1S/C26H26N6O3/c1-15-16(2)29-21-13-24-22(12-20(21)28-15)30-25(26(34)32(24)35-17(3)33)19-14-31(11-7-6-10-27)23-9-5-4-8-18(19)23/h4-5,8-9,12-14H,6-7,10-11,27H2,1-3H3
InChIKeyHWKOSYUPRXTRAW-UHFFFAOYSA-N
XLogP3.29
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
The IUPAC name of [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate (CID 70154720) is [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate.
What is the SMILES notation for [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
The canonical SMILES for [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate is CC(=O)On1c(=O)c(-c2cn(CCCCN)c3ccccc23)nc2cc3nc(C)c(C)nc3cc21.
What is the InChIKey of [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
The InChIKey is HWKOSYUPRXTRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-15-16(2)29-21-13-24-22(12-20(21)28-15)30-25(26(34)32(24)35-17(3)33)19-14-31(11-7-6-10-27)23-9-5-4-8-18(19)23/h4-5,8-9,12-14H,6-7,10-11,27H2,1-3H3.
What are the key properties of [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
[2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate has a molecular weight of 470.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate is sourced from PubChem (CID 70154720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).