2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one

C22H28N4O4 — CID 12802132

IUPAC2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1nccnc1OCC(O)CN1CCC(N2CCc3ccccc3C2=O)CC1
InChIInChI=1S/C22H28N4O4/c1-29-20-21(24-10-9-23-20)30-15-18(27)14-25-11-7-17(8-12-25)26-13-6-16-4-2-3-5-19(16)22(26)28/h2-5,9-10,17-18,27H,6-8,11-15H2,1H3
InChIKeyAYIIEIDYKLEGMA-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.39
Rot. Bonds7

About 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one

2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 12802132) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID12802132
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1nccnc1OCC(O)CN1CCC(N2CCc3ccccc3C2=O)CC1
InChIInChI=1S/C22H28N4O4/c1-29-20-21(24-10-9-23-20)30-15-18(27)14-25-11-7-17(8-12-25)26-13-6-16-4-2-3-5-19(16)22(26)28/h2-5,9-10,17-18,27H,6-8,11-15H2,1H3
InChIKeyAYIIEIDYKLEGMA-UHFFFAOYSA-N
XLogP1.39
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
2-[1-(2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroisoquinolin-1-one
CID 110085561
methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 67051197
1-piperidin-1-yl-3-(2-pyridin-4-ylphenoxy)propan-2-ol
CID 45200033
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
CID 114163555
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
1-[1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]imidazolidin-2-one
CID 94392487
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111113995
1-[1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]pyrrolidin-2-one
CID 111102174
1-[1-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperidin-4-yl]imidazolidin-2-one
CID 95329642
1-[(3-methyl-2-pyridinyl)oxy]-3-piperidin-1-ylpropan-2-ol
CID 175939831

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one (CID 12802132) is 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one is COc1nccnc1OCC(O)CN1CCC(N2CCc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is AYIIEIDYKLEGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-29-20-21(24-10-9-23-20)30-15-18(27)14-25-11-7-17(8-12-25)26-13-6-16-4-2-3-5-19(16)22(26)28/h2-5,9-10,17-18,27H,6-8,11-15H2,1H3.
What are the key properties of 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one?
2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 412.49 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 12802132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).