1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone

C18H25NO2 — CID 114624624

IUPAC1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
SMILESCC1(C)CC(C(=O)C2CNCc3ccccc32)C(C)(C)O1
InChIInChI=1S/C18H25NO2/c1-17(2)9-15(18(3,4)21-17)16(20)14-11-19-10-12-7-5-6-8-13(12)14/h5-8,14-15,19H,9-11H2,1-4H3
InChIKeyFTJWROVMRHXGAS-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.04
Rot. Bonds2

About 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone

1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone (PubChem CID 114624624) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
PubChem CID114624624
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
SMILESCC1(C)CC(C(=O)C2CNCc3ccccc32)C(C)(C)O1
InChIInChI=1S/C18H25NO2/c1-17(2)9-15(18(3,4)21-17)16(20)14-11-19-10-12-7-5-6-8-13(12)14/h5-8,14-15,19H,9-11H2,1-4H3
InChIKeyFTJWROVMRHXGAS-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone (CID 114624624) is 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone is CC1(C)CC(C(=O)C2CNCc3ccccc32)C(C)(C)O1.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
The InChIKey is FTJWROVMRHXGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-17(2)9-15(18(3,4)21-17)16(20)14-11-19-10-12-7-5-6-8-13(12)14/h5-8,14-15,19H,9-11H2,1-4H3.
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone?
1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone has a molecular weight of 287.40 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinolin-4-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone is sourced from PubChem (CID 114624624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).