(2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one

C20H28N4O — CID 86582312

IUPAC(2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC[C@@H](C(=O)N1CCn2c(cc3ccccc32)C1)N1CCN(C)CC1
InChIInChI=1S/C20H28N4O/c1-3-18(22-10-8-21(2)9-11-22)20(25)23-12-13-24-17(15-23)14-16-6-4-5-7-19(16)24/h4-7,14,18H,3,8-13,15H2,1-2H3/t18-/m0/s1
InChIKeyBGTMXHZTMRWJMS-SFHVURJKSA-N
MW340.47 g/mol
LogP2.01
Rot. Bonds3

About (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one

(2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 86582312) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID86582312
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC[C@@H](C(=O)N1CCn2c(cc3ccccc32)C1)N1CCN(C)CC1
InChIInChI=1S/C20H28N4O/c1-3-18(22-10-8-21(2)9-11-22)20(25)23-12-13-24-17(15-23)14-16-6-4-5-7-19(16)24/h4-7,14,18H,3,8-13,15H2,1-2H3/t18-/m0/s1
InChIKeyBGTMXHZTMRWJMS-SFHVURJKSA-N
XLogP2.01
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one (CID 86582312) is (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one is CC[C@@H](C(=O)N1CCn2c(cc3ccccc32)C1)N1CCN(C)CC1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is BGTMXHZTMRWJMS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-18(22-10-8-21(2)9-11-22)20(25)23-12-13-24-17(15-23)14-16-6-4-5-7-19(16)24/h4-7,14,18H,3,8-13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one?
(2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 340.47 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 86582312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).