2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C24H24Cl2N6O4 — CID 170427043

IUPAC2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCC(=O)N1CCOC(CCN2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2=O)C1
InChIInChI=1S/C24H24Cl2N6O4/c1-14(33)31-7-9-35-16(13-31)2-4-30-5-6-32-22-20(18(36-8-3-27)10-17(25)21(22)26)19(23(32)24(30)34)15-11-28-29-12-15/h10-12,16H,2,4-9,13H2,1H3,(H,28,29)
InChIKeyQLMBSYZXMMXLTN-UHFFFAOYSA-N
MW531.40 g/mol
LogP3.33
Rot. Bonds6

About 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427043) has the molecular formula C24H24Cl2N6O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170427043
Molecular FormulaC24H24Cl2N6O4
Molecular Weight531.40 g/mol
Exact Mass530.12
IUPAC Name2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCC(=O)N1CCOC(CCN2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2=O)C1
InChIInChI=1S/C24H24Cl2N6O4/c1-14(33)31-7-9-35-16(13-31)2-4-30-5-6-32-22-20(18(36-8-3-27)10-17(25)21(22)26)19(23(32)24(30)34)15-11-28-29-12-15/h10-12,16H,2,4-9,13H2,1H3,(H,28,29)
InChIKeyQLMBSYZXMMXLTN-UHFFFAOYSA-N
XLogP3.33
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427043) is 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is CC(=O)N1CCOC(CCN2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2=O)C1.
What is the InChIKey of 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is QLMBSYZXMMXLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O4/c1-14(33)31-7-9-35-16(13-31)2-4-30-5-6-32-22-20(18(36-8-3-27)10-17(25)21(22)26)19(23(32)24(30)34)15-11-28-29-12-15/h10-12,16H,2,4-9,13H2,1H3,(H,28,29).
What are the key properties of 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 531.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-acetylmorpholin-2-yl)ethyl]-6,7-dichloro-1-oxo-10-(1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170427043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).