[2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate

C39H37N7O3 — CID 70155318

IUPAC[2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(CCCN)c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc23)nc2cc3nc(C)c(C)nc3cc21
InChIInChI=1S/C39H37N7O3/c1-25-26(2)42-34-21-37-35(20-33(34)41-25)43-38(39(48)46(37)49-27(3)47)32-24-44(18-10-17-40)36-16-15-30(19-31(32)36)45(22-28-11-6-4-7-12-28)23-29-13-8-5-9-14-29/h4-9,11-16,19-21,24H,10,17-18,22-23,40H2,1-3H3
InChIKeyOSRJKHSUDPXCTI-UHFFFAOYSA-N
MW651.77 g/mol
LogP6.11
Rot. Bonds10

About [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate

[2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate (PubChem CID 70155318) has the molecular formula C39H37N7O3 and a molecular weight of 651.77 g/mol. Its IUPAC name is [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate.

Molecular Properties

Compound Name[2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
PubChem CID70155318
Molecular FormulaC39H37N7O3
Molecular Weight651.77 g/mol
Exact Mass651.30
IUPAC Name[2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(CCCN)c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc23)nc2cc3nc(C)c(C)nc3cc21
InChIInChI=1S/C39H37N7O3/c1-25-26(2)42-34-21-37-35(20-33(34)41-25)43-38(39(48)46(37)49-27(3)47)32-24-44(18-10-17-40)36-16-15-30(19-31(32)36)45(22-28-11-6-4-7-12-28)23-29-13-8-5-9-14-29/h4-9,11-16,19-21,24H,10,17-18,22-23,40H2,1-3H3
InChIKeyOSRJKHSUDPXCTI-UHFFFAOYSA-N
XLogP6.11
TPSA121.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
CID 70154720
[2-[1-(3-aminopropyl)indol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate
CID 70156856
acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one
CID 67565180
[2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
CID 70154968
[3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate
CID 67610267
[2-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
CID 70157404
[3-[1-(3-aminopropyl)-7-ethylindol-3-yl]-6,7-dichloro-2-oxoquinoxalin-1-yl] acetate
CID 67565740
acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-1-methylquinoxalin-2-one
CID 173277722
[2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate
CID 70154537
acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate
CID 173278007
[3-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]indol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate
CID 67610227
acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate
CID 173277878

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
The IUPAC name of [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate (CID 70155318) is [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate.
What is the SMILES notation for [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
The canonical SMILES for [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate is CC(=O)On1c(=O)c(-c2cn(CCCN)c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc23)nc2cc3nc(C)c(C)nc3cc21.
What is the InChIKey of [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
The InChIKey is OSRJKHSUDPXCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N7O3/c1-25-26(2)42-34-21-37-35(20-33(34)41-25)43-38(39(48)46(37)49-27(3)47)32-24-44(18-10-17-40)36-16-15-30(19-31(32)36)45(22-28-11-6-4-7-12-28)23-29-13-8-5-9-14-29/h4-9,11-16,19-21,24H,10,17-18,22-23,40H2,1-3H3.
What are the key properties of [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate?
[2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate has a molecular weight of 651.77 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate is sourced from PubChem (CID 70155318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).