6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one

C28H34N4O4 — CID 135871942

IUPAC6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one
SMILESCCOCCOc1cccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C28H34N4O4/c1-2-35-17-18-36-24-10-6-9-23(20-24)27-29-28(34)25(30-31-27)11-12-26(33)32-15-13-22(14-16-32)19-21-7-4-3-5-8-21/h3-10,20,22H,2,11-19H2,1H3,(H,29,31,34)
InChIKeyWMMULNOLBYBQJH-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.66
Rot. Bonds11

About 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one

6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one (PubChem CID 135871942) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one
PubChem CID135871942
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one
SMILESCCOCCOc1cccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C28H34N4O4/c1-2-35-17-18-36-24-10-6-9-23(20-24)27-29-28(34)25(30-31-27)11-12-26(33)32-15-13-22(14-16-32)19-21-7-4-3-5-8-21/h3-10,20,22H,2,11-19H2,1H3,(H,29,31,34)
InChIKeyWMMULNOLBYBQJH-UHFFFAOYSA-N
XLogP3.66
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one (CID 135871942) is 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one is CCOCCOc1cccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]2)c1.
What is the InChIKey of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is WMMULNOLBYBQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-2-35-17-18-36-24-10-6-9-23(20-24)27-29-28(34)25(30-31-27)11-12-26(33)32-15-13-22(14-16-32)19-21-7-4-3-5-8-21/h3-10,20,22H,2,11-19H2,1H3,(H,29,31,34).
What are the key properties of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one?
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 490.60 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135871942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).