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

C22H22Cl2N6O3 — CID 170427090

IUPAC2-[[6,7-dichloro-2-(4-methylmorpholine-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCN1CCOC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)C1
InChIInChI=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)
InChIKeyQJLNMDQUIBMQRT-UHFFFAOYSA-N
MW489.36 g/mol
LogP2.91
Rot. Bonds4

About 2-[[6,7-dichloro-2-(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-(4-methylmorpholine-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427090) has the molecular formula C22H22Cl2N6O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(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 Name2-[[6,7-dichloro-2-(4-methylmorpholine-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170427090
Molecular FormulaC22H22Cl2N6O3
Molecular Weight489.36 g/mol
Exact Mass488.11
IUPAC Name2-[[6,7-dichloro-2-(4-methylmorpholine-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCN1CCOC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)C1
InChIInChI=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)
InChIKeyQJLNMDQUIBMQRT-UHFFFAOYSA-N
XLogP2.91
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[6,7-dichloro-2-(4-methylmorpholine-2-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 170426842
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CID 170426862
US20230391786, Example 280
CID 170426871
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CID 170426894
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US20230391786, Example 153
CID 170426998
US20230391786, Example 232
CID 170427005

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(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-(4-methylmorpholine-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427090) is 2-[[6,7-dichloro-2-(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-(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-(4-methylmorpholine-2-carbonyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is CN1CCOC(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-(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-UHFFFAOYSA-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).
What are the key properties of 2-[[6,7-dichloro-2-(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-(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-(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 170427090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).