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

C22H22Cl2N6O3 — CID 170428146

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

2-[[6,7-dichloro-2-(2-morpholin-4-ylacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170428146) has the molecular formula C22H22Cl2N6O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(2-morpholin-4-ylacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[6,7-dichloro-2-(2-morpholin-4-ylacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
• PubChem CID: 170428146
• Molecular Formula: C22H22Cl2N6O3
• Molecular Weight: 489.36 g/mol
• Exact Mass: 488.11
• IUPAC Name: 2-[[6,7-dichloro-2-(2-morpholin-4-ylacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
• SMILES: N#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)CN2CCOCC2)C1
• InChI: InChI=1S/C22H22Cl2N6O3/c23-15-9-17(33-6-1-25)20-19(14-10-26-27-11-14)16-12-29(2-3-30(16)22(20)21(15)24)18(31)13-28-4-7-32-8-5-28/h9-11H,2-8,12-13H2,(H,26,27)
• InChIKey: SJXPGUINTOJHLI-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 99.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.36
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(2-morpholin-4-ylacetyl)-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-morpholin-4-ylacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170428146) is 2-[[6,7-dichloro-2-(2-morpholin-4-ylacetyl)-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-morpholin-4-ylacetyl)-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-morpholin-4-ylacetyl)-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)C1.

What is the InChIKey of 2-[[6,7-dichloro-2-(2-morpholin-4-ylacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?

The InChIKey is SJXPGUINTOJHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3/c23-15-9-17(33-6-1-25)20-19(14-10-26-27-11-14)16-12-29(2-3-30(16)22(20)21(15)24)18(31)13-28-4-7-32-8-5-28/h9-11H,2-8,12-13H2,(H,26,27).

What are the key properties of 2-[[6,7-dichloro-2-(2-morpholin-4-ylacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?

2-[[6,7-dichloro-2-(2-morpholin-4-ylacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 489.36 g/mol, XLogP of 2.91, 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-morpholin-4-ylacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170428146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).