3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one

C29H24N6O3 — CID 18419168

IUPAC3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one
SMILESCc1nc2cc3nc(-c4cn(Cc5cccc(CN)c5)c5cc6c(cc45)OCO6)c(=O)[nH]c3cc2nc1C
InChIInChI=1S/C29H24N6O3/c1-15-16(2)32-22-9-24-23(8-21(22)31-15)33-28(29(36)34-24)20-13-35(12-18-5-3-4-17(6-18)11-30)25-10-27-26(7-19(20)25)37-14-38-27/h3-10,13H,11-12,14,30H2,1-2H3,(H,34,36)
InChIKeyZJUGOOAZFWXWAR-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.34
Rot. Bonds4

About 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one

3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one (PubChem CID 18419168) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one.

Molecular Properties

Compound Name3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one
PubChem CID18419168
Molecular FormulaC29H24N6O3
Molecular Weight504.55 g/mol
Exact Mass504.19
IUPAC Name3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one
SMILESCc1nc2cc3nc(-c4cn(Cc5cccc(CN)c5)c5cc6c(cc45)OCO6)c(=O)[nH]c3cc2nc1C
InChIInChI=1S/C29H24N6O3/c1-15-16(2)32-22-9-24-23(8-21(22)31-15)33-28(29(36)34-24)20-13-35(12-18-5-3-4-17(6-18)11-30)25-10-27-26(7-19(20)25)37-14-38-27/h3-10,13H,11-12,14,30H2,1-2H3,(H,34,36)
InChIKeyZJUGOOAZFWXWAR-UHFFFAOYSA-N
XLogP4.34
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one?
The IUPAC name of 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one (CID 18419168) is 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one.
What is the SMILES notation for 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one?
The canonical SMILES for 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one is Cc1nc2cc3nc(-c4cn(Cc5cccc(CN)c5)c5cc6c(cc45)OCO6)c(=O)[nH]c3cc2nc1C.
What is the InChIKey of 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one?
The InChIKey is ZJUGOOAZFWXWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-15-16(2)32-22-9-24-23(8-21(22)31-15)33-28(29(36)34-24)20-13-35(12-18-5-3-4-17(6-18)11-30)25-10-27-26(7-19(20)25)37-14-38-27/h3-10,13H,11-12,14,30H2,1-2H3,(H,34,36).
What are the key properties of 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one?
3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one has a molecular weight of 504.55 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(aminomethyl)phenyl]methyl]-[1,3]dioxolo[4,5-f]indol-7-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one is sourced from PubChem (CID 18419168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).