3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one

C31H34N4O4 — CID 58973307

IUPAC3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one
SMILESCOc1ccc(CNc2nc(-c3ccccc3OCc3ccccc3)cn(C3CCCNC3)c2=O)c(OC)c1
InChIInChI=1S/C31H34N4O4/c1-37-25-15-14-23(29(17-25)38-2)18-33-30-31(36)35(24-11-8-16-32-19-24)20-27(34-30)26-12-6-7-13-28(26)39-21-22-9-4-3-5-10-22/h3-7,9-10,12-15,17,20,24,32H,8,11,16,18-19,21H2,1-2H3,(H,33,34)
InChIKeyXHWAJZHQAKYCRW-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.04
Rot. Bonds10

About 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one

3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one (PubChem CID 58973307) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one
PubChem CID58973307
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Name3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one
SMILESCOc1ccc(CNc2nc(-c3ccccc3OCc3ccccc3)cn(C3CCCNC3)c2=O)c(OC)c1
InChIInChI=1S/C31H34N4O4/c1-37-25-15-14-23(29(17-25)38-2)18-33-30-31(36)35(24-11-8-16-32-19-24)20-27(34-30)26-12-6-7-13-28(26)39-21-22-9-4-3-5-10-22/h3-7,9-10,12-15,17,20,24,32H,8,11,16,18-19,21H2,1-2H3,(H,33,34)
InChIKeyXHWAJZHQAKYCRW-UHFFFAOYSA-N
XLogP5.04
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one (CID 58973307) is 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one is COc1ccc(CNc2nc(-c3ccccc3OCc3ccccc3)cn(C3CCCNC3)c2=O)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one?
The InChIKey is XHWAJZHQAKYCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-37-25-15-14-23(29(17-25)38-2)18-33-30-31(36)35(24-11-8-16-32-19-24)20-27(34-30)26-12-6-7-13-28(26)39-21-22-9-4-3-5-10-22/h3-7,9-10,12-15,17,20,24,32H,8,11,16,18-19,21H2,1-2H3,(H,33,34).
What are the key properties of 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one?
3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one has a molecular weight of 526.64 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)methylamino]-5-(2-phenylmethoxyphenyl)-1-piperidin-3-ylpyrazin-2-one is sourced from PubChem (CID 58973307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).