5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one

C21H21Cl2N5O2 — CID 170427512

IUPAC5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one
SMILESCN1CC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4ccc(Cl)c(Cl)c43)C2)CCC1=O
InChIInChI=1S/C21H21Cl2N5O2/c1-26-10-12(2-5-17(26)29)21(30)27-6-7-28-16(11-27)18(13-8-24-25-9-13)14-3-4-15(22)19(23)20(14)28/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,24,25)
InChIKeyYXERZHPYSGIVTH-UHFFFAOYSA-N
MW446.34 g/mol
LogP3.55
Rot. Bonds2

About 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one

5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one (PubChem CID 170427512) has the molecular formula C21H21Cl2N5O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one
PubChem CID170427512
Molecular FormulaC21H21Cl2N5O2
Molecular Weight446.34 g/mol
Exact Mass445.11
IUPAC Name5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one
SMILESCN1CC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4ccc(Cl)c(Cl)c43)C2)CCC1=O
InChIInChI=1S/C21H21Cl2N5O2/c1-26-10-12(2-5-17(26)29)21(30)27-6-7-28-16(11-27)18(13-8-24-25-9-13)14-3-4-15(22)19(23)20(14)28/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,24,25)
InChIKeyYXERZHPYSGIVTH-UHFFFAOYSA-N
XLogP3.55
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one with MolForge

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Related Compounds

US20230391786, Example 276
CID 170426803
US20230391786, Example 256
CID 170426856
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041
US20230391786, Example 263
CID 170427235
US20230391786, Example 277
CID 170795265
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
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 166634267
US20230391786, Example 20
CID 170426488

Frequently Asked Questions

What is the IUPAC name of 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one?
The IUPAC name of 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one (CID 170427512) is 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one is CN1CC(C(=O)N2CCn3c(c(-c4cn[nH]c4)c4ccc(Cl)c(Cl)c43)C2)CCC1=O.
What is the InChIKey of 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one?
The InChIKey is YXERZHPYSGIVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2/c1-26-10-12(2-5-17(26)29)21(30)27-6-7-28-16(11-27)18(13-8-24-25-9-13)14-3-4-15(22)19(23)20(14)28/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,24,25).
What are the key properties of 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one?
5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one has a molecular weight of 446.34 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 170427512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).