3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one

C26H28N4O3 — CID 162240811

IUPAC3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one
SMILESCOCCCCc1ncc(-c2ccccc2)n(CC(=O)CCc2cc3cnccc3[nH]2)c1=O
InChIInChI=1S/C26H28N4O3/c1-33-14-6-5-9-24-26(32)30(25(17-28-24)19-7-3-2-4-8-19)18-22(31)11-10-21-15-20-16-27-13-12-23(20)29-21/h2-4,7-8,12-13,15-17,29H,5-6,9-11,14,18H2,1H3
InChIKeyZWRGIEBAPMXVBW-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.96
Rot. Bonds11

About 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one

3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one (PubChem CID 162240811) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one
PubChem CID162240811
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one
SMILESCOCCCCc1ncc(-c2ccccc2)n(CC(=O)CCc2cc3cnccc3[nH]2)c1=O
InChIInChI=1S/C26H28N4O3/c1-33-14-6-5-9-24-26(32)30(25(17-28-24)19-7-3-2-4-8-19)18-22(31)11-10-21-15-20-16-27-13-12-23(20)29-21/h2-4,7-8,12-13,15-17,29H,5-6,9-11,14,18H2,1H3
InChIKeyZWRGIEBAPMXVBW-UHFFFAOYSA-N
XLogP3.96
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-methoxypentyl)-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 158848182
2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one
CID 158193785
N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide
CID 160778903
2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
CID 160609723
2-[6-(2-methylphenyl)-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 162125401
2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 158925148
2-[6-(2-fluorophenyl)-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 161167618
2-[6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 158927605
2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
CID 159752401
2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid
CID 158193786
2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993416
tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 159594243

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one?
The IUPAC name of 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one (CID 162240811) is 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one.
What is the SMILES notation for 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one?
The canonical SMILES for 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one is COCCCCc1ncc(-c2ccccc2)n(CC(=O)CCc2cc3cnccc3[nH]2)c1=O.
What is the InChIKey of 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one?
The InChIKey is ZWRGIEBAPMXVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-33-14-6-5-9-24-26(32)30(25(17-28-24)19-7-3-2-4-8-19)18-22(31)11-10-21-15-20-16-27-13-12-23(20)29-21/h2-4,7-8,12-13,15-17,29H,5-6,9-11,14,18H2,1H3.
What are the key properties of 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one?
3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one has a molecular weight of 444.54 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one is sourced from PubChem (CID 162240811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).