[2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate

C22H25N5O3 — CID 67609607

IUPAC[2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate
SMILESCCc1cccc2c(C3C(=O)Nc4cnccc4N3OC(C)=O)cn(CCCN)c12
InChIInChI=1S/C22H25N5O3/c1-3-15-6-4-7-16-17(13-26(20(15)16)11-5-9-23)21-22(29)25-18-12-24-10-8-19(18)27(21)30-14(2)28/h4,6-8,10,12-13,21H,3,5,9,11,23H2,1-2H3,(H,25,29)
InChIKeyQJGQYCICMKGGIL-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.93
Rot. Bonds6

About [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate

[2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate (PubChem CID 67609607) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate.

Molecular Properties

Compound Name[2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate
PubChem CID67609607
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate
SMILESCCc1cccc2c(C3C(=O)Nc4cnccc4N3OC(C)=O)cn(CCCN)c12
InChIInChI=1S/C22H25N5O3/c1-3-15-6-4-7-16-17(13-26(20(15)16)11-5-9-23)21-22(29)25-18-12-24-10-8-19(18)27(21)30-14(2)28/h4,6-8,10,12-13,21H,3,5,9,11,23H2,1-2H3,(H,25,29)
InChIKeyQJGQYCICMKGGIL-UHFFFAOYSA-N
XLogP2.93
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate?
The IUPAC name of [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate (CID 67609607) is [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate.
What is the SMILES notation for [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate?
The canonical SMILES for [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate is CCc1cccc2c(C3C(=O)Nc4cnccc4N3OC(C)=O)cn(CCCN)c12.
What is the InChIKey of [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate?
The InChIKey is QJGQYCICMKGGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-15-6-4-7-16-17(13-26(20(15)16)11-5-9-23)21-22(29)25-18-12-24-10-8-19(18)27(21)30-14(2)28/h4,6-8,10,12-13,21H,3,5,9,11,23H2,1-2H3,(H,25,29).
What are the key properties of [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate?
[2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate has a molecular weight of 407.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-aminopropyl)-7-ethylindol-3-yl]-3-oxo-2,4-dihydropyrido[3,4-b]pyrazin-1-yl] acetate is sourced from PubChem (CID 67609607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).