2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid

C25H27NO7 — CID 70234936

IUPAC2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid
SMILESCc1cc2c3c(c1)[C@@H](c1cccc4c1OCO4)O[C@H](CC(=O)O)C(=O)N3[C@H](C(C)(C)C)CO2
InChIInChI=1S/C25H27NO7/c1-13-8-15-21-17(9-13)30-11-19(25(2,3)4)26(21)24(29)18(10-20(27)28)33-22(15)14-6-5-7-16-23(14)32-12-31-16/h5-9,18-19,22H,10-12H2,1-4H3,(H,27,28)/t18-,19+,22-/m1/s1
InChIKeySTFWVIGWHADXKG-XQBPLPMBSA-N
MW453.49 g/mol
LogP3.83
Rot. Bonds3

About 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid

2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid (PubChem CID 70234936) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid
PubChem CID70234936
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid
SMILESCc1cc2c3c(c1)[C@@H](c1cccc4c1OCO4)O[C@H](CC(=O)O)C(=O)N3[C@H](C(C)(C)C)CO2
InChIInChI=1S/C25H27NO7/c1-13-8-15-21-17(9-13)30-11-19(25(2,3)4)26(21)24(29)18(10-20(27)28)33-22(15)14-6-5-7-16-23(14)32-12-31-16/h5-9,18-19,22H,10-12H2,1-4H3,(H,27,28)/t18-,19+,22-/m1/s1
InChIKeySTFWVIGWHADXKG-XQBPLPMBSA-N
XLogP3.83
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid?
The IUPAC name of 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid (CID 70234936) is 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid.
What is the SMILES notation for 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid?
The canonical SMILES for 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid is Cc1cc2c3c(c1)[C@@H](c1cccc4c1OCO4)O[C@H](CC(=O)O)C(=O)N3[C@H](C(C)(C)C)CO2.
What is the InChIKey of 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid?
The InChIKey is STFWVIGWHADXKG-XQBPLPMBSA-N. The full InChI is InChI=1S/C25H27NO7/c1-13-8-15-21-17(9-13)30-11-19(25(2,3)4)26(21)24(29)18(10-20(27)28)33-22(15)14-6-5-7-16-23(14)32-12-31-16/h5-9,18-19,22H,10-12H2,1-4H3,(H,27,28)/t18-,19+,22-/m1/s1.
What are the key properties of 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid?
2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid has a molecular weight of 453.49 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid is sourced from PubChem (CID 70234936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).