1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

C27H30ClN3O — CID 42798089

IUPAC1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESO=C(CN1CCn2cccc2C1c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H30ClN3O/c28-24-10-5-4-9-23(24)27-25-11-6-14-29(25)17-18-31(27)20-26(32)30-15-12-22(13-16-30)19-21-7-2-1-3-8-21/h1-11,14,22,27H,12-13,15-20H2
InChIKeyRURHWPIDBOMBNR-UHFFFAOYSA-N
MW448.01 g/mol
LogP5.03
Rot. Bonds5

About 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (PubChem CID 42798089) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
PubChem CID42798089
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESO=C(CN1CCn2cccc2C1c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H30ClN3O/c28-24-10-5-4-9-23(24)27-25-11-6-14-29(25)17-18-31(27)20-26(32)30-15-12-22(13-16-30)19-21-7-2-1-3-8-21/h1-11,14,22,27H,12-13,15-20H2
InChIKeyRURHWPIDBOMBNR-UHFFFAOYSA-N
XLogP5.03
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetyl]piperidine-4-carboxamide
CID 78860854
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 50847490
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809
N-tert-butyl-N-[2-[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93305367
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 72892602
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (CID 42798089) is 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is O=C(CN1CCn2cccc2C1c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The InChIKey is RURHWPIDBOMBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O/c28-24-10-5-4-9-23(24)27-25-11-6-14-29(25)17-18-31(27)20-26(32)30-15-12-22(13-16-30)19-21-7-2-1-3-8-21/h1-11,14,22,27H,12-13,15-20H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone has a molecular weight of 448.01 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is sourced from PubChem (CID 42798089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).