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

C23H24Cl2N6O3 — CID 170427558

About 2-[[6,7-dichloro-2-[2-[(3S)-4-methylmorpholin-3-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-[(3S)-4-methylmorpholin-3-yl]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427558) has the molecular formula C23H24Cl2N6O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-[2-[(3S)-4-methylmorpholin-3-yl]acetyl]-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-[(3S)-4-methylmorpholin-3-yl]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
• PubChem CID: 170427558
• Molecular Formula: C23H24Cl2N6O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.13
• IUPAC Name: 2-[[6,7-dichloro-2-[2-[(3S)-4-methylmorpholin-3-yl]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
• SMILES: CN1CCOC[C@@H]1CC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(OCC#N)cc(Cl)c(Cl)c32)C1
• InChI: InChI=1S/C23H24Cl2N6O3/c1-29-5-7-33-13-15(29)8-19(32)30-3-4-31-17(12-30)20(14-10-27-28-11-14)21-18(34-6-2-26)9-16(24)22(25)23(21)31/h9-11,15H,3-8,12-13H2,1H3,(H,27,28)/t15-/m0/s1
• InChIKey: YGZAZVPJRVTGDP-HNNXBMFYSA-N
• XLogP: 3.30
• TPSA: 99.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	3.30
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-[(3S)-4-methylmorpholin-3-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-[(3S)-4-methylmorpholin-3-yl]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427558) is 2-[[6,7-dichloro-2-[2-[(3S)-4-methylmorpholin-3-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-[(3S)-4-methylmorpholin-3-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-[(3S)-4-methylmorpholin-3-yl]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is CN1CCOC[C@@H]1CC(=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-[(3S)-4-methylmorpholin-3-yl]acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?

The InChIKey is YGZAZVPJRVTGDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O3/c1-29-5-7-33-13-15(29)8-19(32)30-3-4-31-17(12-30)20(14-10-27-28-11-14)21-18(34-6-2-26)9-16(24)22(25)23(21)31/h9-11,15H,3-8,12-13H2,1H3,(H,27,28)/t15-/m0/s1.

What are the key properties of 2-[[6,7-dichloro-2-[2-[(3S)-4-methylmorpholin-3-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-[(3S)-4-methylmorpholin-3-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 503.39 g/mol, XLogP of 3.30, 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-[(3S)-4-methylmorpholin-3-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 170427558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).