3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

C25H35NO7 — CID 54562624

IUPAC3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOc1cc(CCCOC(=O)C2C3CCC(C3)N2C(=O)C(=O)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C25H35NO7/c1-25(2,3)22(27)23(28)26-17-10-9-16(14-17)20(26)24(29)33-11-7-8-15-12-18(30-4)21(32-6)19(13-15)31-5/h12-13,16-17,20H,7-11,14H2,1-6H3
InChIKeyZRPONHOPDGNZLY-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.18
Rot. Bonds9

About 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 54562624) has the molecular formula C25H35NO7 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID54562624
Molecular FormulaC25H35NO7
Molecular Weight461.56 g/mol
Exact Mass461.24
IUPAC Name3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOc1cc(CCCOC(=O)C2C3CCC(C3)N2C(=O)C(=O)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C25H35NO7/c1-25(2,3)22(27)23(28)26-17-10-9-16(14-17)20(26)24(29)33-11-7-8-15-12-18(30-4)21(32-6)19(13-15)31-5/h12-13,16-17,20H,7-11,14H2,1-6H3
InChIKeyZRPONHOPDGNZLY-UHFFFAOYSA-N
XLogP3.18
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 54562624) is 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is COc1cc(CCCOC(=O)C2C3CCC(C3)N2C(=O)C(=O)C(C)(C)C)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is ZRPONHOPDGNZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO7/c1-25(2,3)22(27)23(28)26-17-10-9-16(14-17)20(26)24(29)33-11-7-8-15-12-18(30-4)21(32-6)19(13-15)31-5/h12-13,16-17,20H,7-11,14H2,1-6H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)propyl 2-(3,3-dimethyl-2-oxobutanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 54562624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).