(2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

C19H28N4O — CID 86582150

IUPAC(2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN2c3ccccc3C[C@H]2C1)N1CCN(C)CC1
InChIInChI=1S/C19H28N4O/c1-15(21-9-7-20(2)8-10-21)19(24)22-11-12-23-17(14-22)13-16-5-3-4-6-18(16)23/h3-6,15,17H,7-14H2,1-2H3/t15-,17-/m0/s1
InChIKeyCCDMZKWRZZNVIL-RDJZCZTQSA-N
MW328.46 g/mol
LogP0.90
Rot. Bonds2

About (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

(2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 86582150) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID86582150
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN2c3ccccc3C[C@H]2C1)N1CCN(C)CC1
InChIInChI=1S/C19H28N4O/c1-15(21-9-7-20(2)8-10-21)19(24)22-11-12-23-17(14-22)13-16-5-3-4-6-18(16)23/h3-6,15,17H,7-14H2,1-2H3/t15-,17-/m0/s1
InChIKeyCCDMZKWRZZNVIL-RDJZCZTQSA-N
XLogP0.90
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one (CID 86582150) is (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one is C[C@@H](C(=O)N1CCN2c3ccccc3C[C@H]2C1)N1CCN(C)CC1.
What is the InChIKey of (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is CCDMZKWRZZNVIL-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H28N4O/c1-15(21-9-7-20(2)8-10-21)19(24)22-11-12-23-17(14-22)13-16-5-3-4-6-18(16)23/h3-6,15,17H,7-14H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
(2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 328.46 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(10aS)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 86582150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).