2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C22H20Cl2N8O3 — CID 170610225

IUPAC2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCn1ncnc1COCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(OCC#N)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C22H20Cl2N8O3/c1-30-17(26-12-29-30)10-34-11-18(33)31-3-4-32-15(9-31)19(13-7-27-28-8-13)20-16(35-5-2-25)6-14(23)21(24)22(20)32/h6-8,12H,3-5,9-11H2,1H3,(H,27,28)
InChIKeyJZUYDZUWKSCTAS-UHFFFAOYSA-N
MW515.36 g/mol
LogP2.93
Rot. Bonds7

About 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170610225) has the molecular formula C22H20Cl2N8O3 and a molecular weight of 515.36 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170610225
Molecular FormulaC22H20Cl2N8O3
Molecular Weight515.36 g/mol
Exact Mass514.10
IUPAC Name2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCn1ncnc1COCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(OCC#N)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C22H20Cl2N8O3/c1-30-17(26-12-29-30)10-34-11-18(33)31-3-4-32-15(9-31)19(13-7-27-28-8-13)20-16(35-5-2-25)6-14(23)21(24)22(20)32/h6-8,12H,3-5,9-11H2,1H3,(H,27,28)
InChIKeyJZUYDZUWKSCTAS-UHFFFAOYSA-N
XLogP2.93
TPSA126.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile with MolForge

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Related Compounds

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CID 170426915
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CID 170426933
US20230391786, Example 290
CID 170426991
US20230391786, Example 153
CID 170426998
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CID 170427005
US20230391786, Example 91
CID 170427073
US20230391786, Example 287
CID 170427078
US20230391786, Example 281
CID 170427085

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170610225) is 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is Cn1ncnc1COCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(OCC#N)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is JZUYDZUWKSCTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N8O3/c1-30-17(26-12-29-30)10-34-11-18(33)31-3-4-32-15(9-31)19(13-7-27-28-8-13)20-16(35-5-2-25)6-14(23)21(24)22(20)32/h6-8,12H,3-5,9-11H2,1H3,(H,27,28).
What are the key properties of 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 515.36 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170610225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).