3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one

C19H24N4O4 — CID 129473045

IUPAC3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCOc1cc(CN[C@H]2CCCN(c3nccn(C)c3=O)C2)cc2c1OCO2
InChIInChI=1S/C19H24N4O4/c1-22-7-5-20-18(19(22)24)23-6-3-4-14(11-23)21-10-13-8-15(25-2)17-16(9-13)26-12-27-17/h5,7-9,14,21H,3-4,6,10-12H2,1-2H3/t14-/m0/s1
InChIKeyCLXXOBVDGPLGGP-AWEZNQCLSA-N
MW372.43 g/mol
LogP1.28
Rot. Bonds5

About 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one

3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one (PubChem CID 129473045) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one
PubChem CID129473045
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCOc1cc(CN[C@H]2CCCN(c3nccn(C)c3=O)C2)cc2c1OCO2
InChIInChI=1S/C19H24N4O4/c1-22-7-5-20-18(19(22)24)23-6-3-4-14(11-23)21-10-13-8-15(25-2)17-16(9-13)26-12-27-17/h5,7-9,14,21H,3-4,6,10-12H2,1-2H3/t14-/m0/s1
InChIKeyCLXXOBVDGPLGGP-AWEZNQCLSA-N
XLogP1.28
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95336987
3-[(3S)-3-[(5-ethylfuran-2-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one
CID 129343468
1-methyl-3-[(3S)-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]piperidin-1-yl]pyrazin-2-one
CID 129344132
5-[[[(3S)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]amino]methyl]thiophene-3-carbonitrile
CID 129343150
3-[(3R)-3-[[(2R)-1-methoxypropan-2-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one
CID 129475575
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
CID 103653357
(6R)-2-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95324546
cyclopropyl-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]methanone
CID 56808723
1-methyl-3-[(3S)-3-[(5-propan-2-yl-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]pyrazin-2-one
CID 129338112
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol;hydrochloride
CID 56827806
4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
CID 115584764
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 115642853

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one (CID 129473045) is 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one is COc1cc(CN[C@H]2CCCN(c3nccn(C)c3=O)C2)cc2c1OCO2.
What is the InChIKey of 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one?
The InChIKey is CLXXOBVDGPLGGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-22-7-5-20-18(19(22)24)23-6-3-4-14(11-23)21-10-13-8-15(25-2)17-16(9-13)26-12-27-17/h5,7-9,14,21H,3-4,6,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one?
3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one has a molecular weight of 372.43 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 129473045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).