2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide

C26H36N2O3 — CID 24894934

IUPAC2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
SMILESC[C@H](CO)N1CCc2c(NC(=O)CC34CC5CC(C)(CC(C)(C5)C3)C4)cccc2C1=O
InChIInChI=1S/C26H36N2O3/c1-17(13-29)28-8-7-19-20(23(28)31)5-4-6-21(19)27-22(30)12-26-11-18-9-24(2,15-26)14-25(3,10-18)16-26/h4-6,17-18,29H,7-16H2,1-3H3,(H,27,30)/t17-,18?,24?,25?,26?/m1/s1
InChIKeyBSFLGCBKJCNIRX-XIGWGXIGSA-N
MW424.59 g/mol
LogP4.39
Rot. Bonds5

About 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide

2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide (PubChem CID 24894934) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
PubChem CID24894934
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
SMILESC[C@H](CO)N1CCc2c(NC(=O)CC34CC5CC(C)(CC(C)(C5)C3)C4)cccc2C1=O
InChIInChI=1S/C26H36N2O3/c1-17(13-29)28-8-7-19-20(23(28)31)5-4-6-21(19)27-22(30)12-26-11-18-9-24(2,15-26)14-25(3,10-18)16-26/h4-6,17-18,29H,7-16H2,1-3H3,(H,27,30)/t17-,18?,24?,25?,26?/m1/s1
InChIKeyBSFLGCBKJCNIRX-XIGWGXIGSA-N
XLogP4.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide (CID 24894934) is 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide is C[C@H](CO)N1CCc2c(NC(=O)CC34CC5CC(C)(CC(C)(C5)C3)C4)cccc2C1=O.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide?
The InChIKey is BSFLGCBKJCNIRX-XIGWGXIGSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-17(13-29)28-8-7-19-20(23(28)31)5-4-6-21(19)27-22(30)12-26-11-18-9-24(2,15-26)14-25(3,10-18)16-26/h4-6,17-18,29H,7-16H2,1-3H3,(H,27,30)/t17-,18?,24?,25?,26?/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide?
2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide has a molecular weight of 424.59 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24894934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).