tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

C29H35NO3 — CID 59595930

IUPACtert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCc2cc(-c3cc4cc(C5CCCC5)ccc4o3)ccc2C1
InChIInChI=1S/C29H35NO3/c1-29(2,3)33-28(31)13-15-30-14-12-22-16-23(8-9-24(22)19-30)27-18-25-17-21(10-11-26(25)32-27)20-6-4-5-7-20/h8-11,16-18,20H,4-7,12-15,19H2,1-3H3
InChIKeyTVMYPYFXTRBKMC-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.85
Rot. Bonds5

About tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (PubChem CID 59595930) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
PubChem CID59595930
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Nametert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCc2cc(-c3cc4cc(C5CCCC5)ccc4o3)ccc2C1
InChIInChI=1S/C29H35NO3/c1-29(2,3)33-28(31)13-15-30-14-12-22-16-23(8-9-24(22)19-30)27-18-25-17-21(10-11-26(25)32-27)20-6-4-5-7-20/h8-11,16-18,20H,4-7,12-15,19H2,1-3H3
InChIKeyTVMYPYFXTRBKMC-UHFFFAOYSA-N
XLogP6.85
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate 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 tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (CID 59595930) is tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is CC(C)(C)OC(=O)CCN1CCc2cc(-c3cc4cc(C5CCCC5)ccc4o3)ccc2C1.
What is the InChIKey of tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The InChIKey is TVMYPYFXTRBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-29(2,3)33-28(31)13-15-30-14-12-22-16-23(8-9-24(22)19-30)27-18-25-17-21(10-11-26(25)32-27)20-6-4-5-7-20/h8-11,16-18,20H,4-7,12-15,19H2,1-3H3.
What are the key properties of tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate has a molecular weight of 445.60 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(5-cyclopentyl-1-benzofuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is sourced from PubChem (CID 59595930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).