8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

C20H27N3O2 — CID 16679611

IUPAC8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESC[C@H]1CC[C@H](C)N1CCCOc1ccc2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C20H27N3O2/c1-14-4-5-15(2)22(14)9-3-11-25-17-6-7-18-16(12-17)13-19-20(24)21-8-10-23(18)19/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyQPIPBVKEZITOKG-GJZGRUSLSA-N
MW341.45 g/mol
LogP3.03
Rot. Bonds5

About 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 16679611) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID16679611
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESC[C@H]1CC[C@H](C)N1CCCOc1ccc2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C20H27N3O2/c1-14-4-5-15(2)22(14)9-3-11-25-17-6-7-18-16(12-17)13-19-20(24)21-8-10-23(18)19/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyQPIPBVKEZITOKG-GJZGRUSLSA-N
XLogP3.03
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 16679611) is 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is C[C@H]1CC[C@H](C)N1CCCOc1ccc2c(c1)cc1n2CCNC1=O.
What is the InChIKey of 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is QPIPBVKEZITOKG-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-4-5-15(2)22(14)9-3-11-25-17-6-7-18-16(12-17)13-19-20(24)21-8-10-23(18)19/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,21,24)/t14-,15-/m0/s1.
What are the key properties of 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 341.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 16679611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).