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

C22H22Cl2N6O3 — CID 170427085

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

2-[[6,7-dichloro-2-[(2R)-4-methylmorpholine-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427085) has the molecular formula C22H22Cl2N6O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-[(2R)-4-methylmorpholine-2-carbonyl]-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-[(2R)-4-methylmorpholine-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
• PubChem CID: 170427085
• Molecular Formula: C22H22Cl2N6O3
• Molecular Weight: 489.36 g/mol
• Exact Mass: 488.11
• IUPAC Name: 2-[[6,7-dichloro-2-[(2R)-4-methylmorpholine-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
• SMILES: CN1CCO[C@@H](C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)C1
• InChI: InChI=1S/C22H22Cl2N6O3/c1-28-5-7-33-17(12-28)22(31)29-3-4-30-15(11-29)18(13-9-26-27-10-13)19-16(32-6-2-25)8-14(23)20(24)21(19)30/h8-10,17H,3-7,11-12H2,1H3,(H,26,27)/t17-/m1/s1
• InChIKey: QJLNMDQUIBMQRT-QGZVFWFLSA-N
• XLogP: 2.91
• TPSA: 99.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• 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-[(2R)-4-methylmorpholine-2-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-[(2R)-4-methylmorpholine-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427085) is 2-[[6,7-dichloro-2-[(2R)-4-methylmorpholine-2-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-[(2R)-4-methylmorpholine-2-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-[(2R)-4-methylmorpholine-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is CN1CCO[C@@H](C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)C1.

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

The InChIKey is QJLNMDQUIBMQRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3/c1-28-5-7-33-17(12-28)22(31)29-3-4-30-15(11-29)18(13-9-26-27-10-13)19-16(32-6-2-25)8-14(23)20(24)21(19)30/h8-10,17H,3-7,11-12H2,1H3,(H,26,27)/t17-/m1/s1.

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

2-[[6,7-dichloro-2-[(2R)-4-methylmorpholine-2-carbonyl]-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, 4 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-[(2R)-4-methylmorpholine-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170427085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).