2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one

C26H31N3O — CID 86581560

IUPAC2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one
SMILESCC(C(=O)N1CCn2c(cc3ccccc32)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O/c1-20(27-13-11-22(12-14-27)17-21-7-3-2-4-8-21)26(30)28-15-16-29-24(19-28)18-23-9-5-6-10-25(23)29/h2-10,18,20,22H,11-17,19H2,1H3
InChIKeyIEXXXIAEAIDKNP-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.33
Rot. Bonds4

About 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one

2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one (PubChem CID 86581560) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one
PubChem CID86581560
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one
SMILESCC(C(=O)N1CCn2c(cc3ccccc32)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O/c1-20(27-13-11-22(12-14-27)17-21-7-3-2-4-8-21)26(30)28-15-16-29-24(19-28)18-23-9-5-6-10-25(23)29/h2-10,18,20,22H,11-17,19H2,1H3
InChIKeyIEXXXIAEAIDKNP-UHFFFAOYSA-N
XLogP4.33
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one (CID 86581560) is 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one is CC(C(=O)N1CCn2c(cc3ccccc32)C1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one?
The InChIKey is IEXXXIAEAIDKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-20(27-13-11-22(12-14-27)17-21-7-3-2-4-8-21)26(30)28-15-16-29-24(19-28)18-23-9-5-6-10-25(23)29/h2-10,18,20,22H,11-17,19H2,1H3.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one?
2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one has a molecular weight of 401.55 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)propan-1-one is sourced from PubChem (CID 86581560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).