1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone

C21H23Cl2N5O2 — CID 170426632

IUPAC1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone
SMILESCN1CCOCC1CC(=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C21H23Cl2N5O2/c1-26-6-7-30-12-14(26)8-18(29)27-4-5-28-17(11-27)19(13-9-24-25-10-13)15-2-3-16(22)20(23)21(15)28/h2-3,9-10,14H,4-8,11-12H2,1H3,(H,24,25)
InChIKeyZYNDWIDCBIJLMK-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.40
Rot. Bonds3

About 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone

1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone (PubChem CID 170426632) has the molecular formula C21H23Cl2N5O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone
PubChem CID170426632
Molecular FormulaC21H23Cl2N5O2
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone
SMILESCN1CCOCC1CC(=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C21H23Cl2N5O2/c1-26-6-7-30-12-14(26)8-18(29)27-4-5-28-17(11-27)19(13-9-24-25-10-13)15-2-3-16(22)20(23)21(15)28/h2-3,9-10,14H,4-8,11-12H2,1H3,(H,24,25)
InChIKeyZYNDWIDCBIJLMK-UHFFFAOYSA-N
XLogP3.40
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone with MolForge

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
US20230391786, Example 274
CID 170426644
US20230391786, Example 273
CID 170426661
US20230391786, Example 276
CID 170426803
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 275
CID 170427041
US20230391786, Example 263
CID 170427235
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227333
US20230391786, Example 20
CID 170426488
US20230391786, Example 180
CID 170426516

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone?
The IUPAC name of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone (CID 170426632) is 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone.
What is the SMILES notation for 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone?
The canonical SMILES for 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone is CN1CCOCC1CC(=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone?
The InChIKey is ZYNDWIDCBIJLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2/c1-26-6-7-30-12-14(26)8-18(29)27-4-5-28-17(11-27)19(13-9-24-25-10-13)15-2-3-16(22)20(23)21(15)28/h2-3,9-10,14H,4-8,11-12H2,1H3,(H,24,25).
What are the key properties of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone?
1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone has a molecular weight of 448.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylmorpholin-3-yl)ethanone is sourced from PubChem (CID 170426632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).