2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C22H20Cl2N6O3 — CID 170427570

IUPAC2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCN1CC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)CC1=O
InChIInChI=1S/C22H20Cl2N6O3/c1-28-10-12(6-17(28)31)22(32)29-3-4-30-15(11-29)18(13-8-26-27-9-13)19-16(33-5-2-25)7-14(23)20(24)21(19)30/h7-9,12H,3-6,10-11H2,1H3,(H,26,27)
InChIKeyUCLWDLUZIWBFSH-UHFFFAOYSA-N
MW487.35 g/mol
LogP3.06
Rot. Bonds4

About 2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427570) has the molecular formula C22H20Cl2N6O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-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-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170427570
Molecular FormulaC22H20Cl2N6O3
Molecular Weight487.35 g/mol
Exact Mass486.10
IUPAC Name2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCN1CC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)CC1=O
InChIInChI=1S/C22H20Cl2N6O3/c1-28-10-12(6-17(28)31)22(32)29-3-4-30-15(11-29)18(13-8-26-27-9-13)19-16(33-5-2-25)7-14(23)20(24)21(19)30/h7-9,12H,3-6,10-11H2,1H3,(H,26,27)
InChIKeyUCLWDLUZIWBFSH-UHFFFAOYSA-N
XLogP3.06
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-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 170426668
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CID 170426677
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CID 170426842
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US20230391786, Example 283
CID 170426915
US20230391786, Example 89
CID 170426933
US20230391786, Example 193
CID 170426941

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-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-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427570) is 2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-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-(1-methyl-5-oxopyrrolidine-3-carbonyl)-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-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is CN1CC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)CC1=O.
What is the InChIKey of 2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is UCLWDLUZIWBFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O3/c1-28-10-12(6-17(28)31)22(32)29-3-4-30-15(11-29)18(13-8-26-27-9-13)19-16(33-5-2-25)7-14(23)20(24)21(19)30/h7-9,12H,3-6,10-11H2,1H3,(H,26,27).
What are the key properties of 2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 487.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(1-methyl-5-oxopyrrolidine-3-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170427570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).