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

C22H20Cl2N6O4 — CID 170426991

IUPAC2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)CN2CCOCC2=O)C1
InChIInChI=1S/C22H20Cl2N6O4/c23-14-7-16(34-5-1-25)20-19(13-8-26-27-9-13)15-10-28(2-3-30(15)22(20)21(14)24)17(31)11-29-4-6-33-12-18(29)32/h7-9H,2-6,10-12H2,(H,26,27)
InChIKeyHKFCAQUHXRBYQX-UHFFFAOYSA-N
MW503.35 g/mol
LogP2.44
Rot. Bonds5

About 2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)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-(3-oxomorpholin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170426991) has the molecular formula C22H20Cl2N6O4 and a molecular weight of 503.35 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)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-(3-oxomorpholin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170426991
Molecular FormulaC22H20Cl2N6O4
Molecular Weight503.35 g/mol
Exact Mass502.09
IUPAC Name2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)CN2CCOCC2=O)C1
InChIInChI=1S/C22H20Cl2N6O4/c23-14-7-16(34-5-1-25)20-19(13-8-26-27-9-13)15-10-28(2-3-30(15)22(20)21(14)24)17(31)11-29-4-6-33-12-18(29)32/h7-9H,2-6,10-12H2,(H,26,27)
InChIKeyHKFCAQUHXRBYQX-UHFFFAOYSA-N
XLogP2.44
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)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

US20230391786, Example 183
CID 170426826
US20230391786, Example 348
CID 170426666
US20230391786, Example 113
CID 170426668
US20230391786, Example 202
CID 170426677
US20230391786, Example 288
CID 170426842
US20230391786, Example 142
CID 170426862
US20230391786, Example 280
CID 170426871
US20230391786, Example 88
CID 170426894
US20230391786, Example 283
CID 170426915
US20230391786, Example 89
CID 170426933
US20230391786, Example 153
CID 170426998
US20230391786, Example 232
CID 170427005

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)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-(3-oxomorpholin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170426991) is 2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)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-(3-oxomorpholin-4-yl)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-(3-oxomorpholin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)CN2CCOCC2=O)C1.
What is the InChIKey of 2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is HKFCAQUHXRBYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O4/c23-14-7-16(34-5-1-25)20-19(13-8-26-27-9-13)15-10-28(2-3-30(15)22(20)21(14)24)17(31)11-29-4-6-33-12-18(29)32/h7-9H,2-6,10-12H2,(H,26,27).
What are the key properties of 2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)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-(3-oxomorpholin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 503.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-[2-(3-oxomorpholin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170426991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).