6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid

C26H36N4O7 — CID 68675315

IUPAC6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid
SMILESCCc1nc(=O)n(CCCN2C3CCC2CC(OCc2ccccc2C)C3)c(=O)n1C.O=C(O)C(=O)O
InChIInChI=1S/C24H34N4O3.C2H2O4/c1-4-22-25-23(29)28(24(30)26(22)3)13-7-12-27-19-10-11-20(27)15-21(14-19)31-16-18-9-6-5-8-17(18)2;3-1(4)2(5)6/h5-6,8-9,19-21H,4,7,10-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFXEVGOSCSZYZQP-UHFFFAOYSA-N
MW516.60 g/mol
LogP1.57
Rot. Bonds8

About 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid

6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid (PubChem CID 68675315) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid.

Molecular Properties

Compound Name6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid
PubChem CID68675315
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid
SMILESCCc1nc(=O)n(CCCN2C3CCC2CC(OCc2ccccc2C)C3)c(=O)n1C.O=C(O)C(=O)O
InChIInChI=1S/C24H34N4O3.C2H2O4/c1-4-22-25-23(29)28(24(30)26(22)3)13-7-12-27-19-10-11-20(27)15-21(14-19)31-16-18-9-6-5-8-17(18)2;3-1(4)2(5)6/h5-6,8-9,19-21H,4,7,10-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFXEVGOSCSZYZQP-UHFFFAOYSA-N
XLogP1.57
TPSA143.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid?
The IUPAC name of 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid (CID 68675315) is 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid.
What is the SMILES notation for 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid?
The canonical SMILES for 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid is CCc1nc(=O)n(CCCN2C3CCC2CC(OCc2ccccc2C)C3)c(=O)n1C.O=C(O)C(=O)O.
What is the InChIKey of 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid?
The InChIKey is FXEVGOSCSZYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.C2H2O4/c1-4-22-25-23(29)28(24(30)26(22)3)13-7-12-27-19-10-11-20(27)15-21(14-19)31-16-18-9-6-5-8-17(18)2;3-1(4)2(5)6/h5-6,8-9,19-21H,4,7,10-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid?
6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid has a molecular weight of 516.60 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid is sourced from PubChem (CID 68675315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).