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

C21H21Cl2N5O3 — CID 170427098

IUPAC4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one
SMILESO=C1COCCN1CCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C21H21Cl2N5O3/c22-15-2-1-14-19(13-9-24-25-10-13)16-11-27(5-6-28(16)21(14)20(15)23)17(29)3-4-26-7-8-31-12-18(26)30/h1-2,9-10H,3-8,11-12H2,(H,24,25)
InChIKeyVCACRYSKKSCGGO-UHFFFAOYSA-N
MW462.34 g/mol
LogP2.93
Rot. Bonds4

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

4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one (PubChem CID 170427098) has the molecular formula C21H21Cl2N5O3 and a molecular weight of 462.34 g/mol. Its IUPAC name is 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one
PubChem CID170427098
Molecular FormulaC21H21Cl2N5O3
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Name4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one
SMILESO=C1COCCN1CCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C21H21Cl2N5O3/c22-15-2-1-14-19(13-9-24-25-10-13)16-11-27(5-6-28(16)21(14)20(15)23)17(29)3-4-26-7-8-31-12-18(26)30/h1-2,9-10H,3-8,11-12H2,(H,24,25)
InChIKeyVCACRYSKKSCGGO-UHFFFAOYSA-N
XLogP2.93
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one 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
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
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-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387870

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one?
The IUPAC name of 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one (CID 170427098) is 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one?
The canonical SMILES for 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one is O=C1COCCN1CCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one?
The InChIKey is VCACRYSKKSCGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3/c22-15-2-1-14-19(13-9-24-25-10-13)16-11-27(5-6-28(16)21(14)20(15)23)17(29)3-4-26-7-8-31-12-18(26)30/h1-2,9-10H,3-8,11-12H2,(H,24,25).
What are the key properties of 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one?
4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one has a molecular weight of 462.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-3-oxopropyl]morpholin-3-one is sourced from PubChem (CID 170427098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).