3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

C26H37NO7 — CID 70260260

IUPAC3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H37NO7/c1-7-26(2,3)23(28)24(29)27-18-11-10-17(15-18)21(27)25(30)34-12-8-9-16-13-19(31-4)22(33-6)20(14-16)32-5/h13-14,17-18,21H,7-12,15H2,1-6H3/t17-,18+,21-/m1/s1
InChIKeyIYGKQFQHXNCXQR-LVCYWYKZSA-N
MW475.58 g/mol
LogP3.57
Rot. Bonds11

About 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 70260260) has the molecular formula C26H37NO7 and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID70260260
Molecular FormulaC26H37NO7
Molecular Weight475.58 g/mol
Exact Mass475.26
IUPAC Name3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H37NO7/c1-7-26(2,3)23(28)24(29)27-18-11-10-17(15-18)21(27)25(30)34-12-8-9-16-13-19(31-4)22(33-6)20(14-16)32-5/h13-14,17-18,21H,7-12,15H2,1-6H3/t17-,18+,21-/m1/s1
InChIKeyIYGKQFQHXNCXQR-LVCYWYKZSA-N
XLogP3.57
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.57
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'}

Analyze 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 70260260) is 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCC(C)(C)C(=O)C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is IYGKQFQHXNCXQR-LVCYWYKZSA-N. The full InChI is InChI=1S/C26H37NO7/c1-7-26(2,3)23(28)24(29)27-18-11-10-17(15-18)21(27)25(30)34-12-8-9-16-13-19(31-4)22(33-6)20(14-16)32-5/h13-14,17-18,21H,7-12,15H2,1-6H3/t17-,18+,21-/m1/s1.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
3-(3,4,5-trimethoxyphenyl)propyl (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 475.58 g/mol, XLogP of 3.57, 11 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 (1S,3R,4R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 70260260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).