(2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one

C23H29N3O3 — CID 101436634

IUPAC(2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one
SMILESCOCCCN1C=CN(NCCc2ccccc2)[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C23H29N3O3/c1-29-17-5-14-25-15-16-26(24-13-12-19-6-3-2-4-7-19)22(23(25)28)18-20-8-10-21(27)11-9-20/h2-4,6-11,15-16,22,24,27H,5,12-14,17-18H2,1H3/t22-/m0/s1
InChIKeyQCBBGYGRQLVOFE-QFIPXVFZSA-N
MW395.50 g/mol
LogP2.70
Rot. Bonds10

About (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one

(2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one (PubChem CID 101436634) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one
PubChem CID101436634
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one
SMILESCOCCCN1C=CN(NCCc2ccccc2)[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C23H29N3O3/c1-29-17-5-14-25-15-16-26(24-13-12-19-6-3-2-4-7-19)22(23(25)28)18-20-8-10-21(27)11-9-20/h2-4,6-11,15-16,22,24,27H,5,12-14,17-18H2,1H3/t22-/m0/s1
InChIKeyQCBBGYGRQLVOFE-QFIPXVFZSA-N
XLogP2.70
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
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(1S,3R,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41067453
N-(3-methoxypropyl)-3-phenylpropan-1-amine
CID 28674385
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CID 91637918
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
1-(3-methoxypropyl)-3-[2-(4-methylphenyl)ethyl]urea
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1-[2-(3-methoxypropyl)-1,3,3-trioxo-4,5,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(2-phenylethyl)urea
CID 171148882
2-[4-(3-methoxypropyl)phenyl]-N-methylethanamine
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6-(3-methoxypropylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one?
The IUPAC name of (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one (CID 101436634) is (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one.
What is the SMILES notation for (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one?
The canonical SMILES for (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one is COCCCN1C=CN(NCCc2ccccc2)[C@@H](Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one?
The InChIKey is QCBBGYGRQLVOFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-29-17-5-14-25-15-16-26(24-13-12-19-6-3-2-4-7-19)22(23(25)28)18-20-8-10-21(27)11-9-20/h2-4,6-11,15-16,22,24,27H,5,12-14,17-18H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one?
(2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one has a molecular weight of 395.50 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxyphenyl)methyl]-4-(3-methoxypropyl)-1-(2-phenylethylamino)-2H-pyrazin-3-one is sourced from PubChem (CID 101436634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).