2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide

C24H30N2O3 — CID 24894921

IUPAC2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
SMILESC[C@@H](CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C24H30N2O3/c1-15(14-27)26-6-5-19-20(23(26)29)3-2-4-21(19)25-22(28)13-24-10-16-7-17(11-24)9-18(8-16)12-24/h2-6,15-18,27H,7-14H2,1H3,(H,25,28)/t15-,16?,17?,18?,24?/m0/s1
InChIKeyZTGJBUYBYRDUIY-KSKOPSKJSA-N
MW394.52 g/mol
LogP4.10
Rot. Bonds5

About 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 24894921) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
PubChem CID24894921
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
SMILESC[C@@H](CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C24H30N2O3/c1-15(14-27)26-6-5-19-20(23(26)29)3-2-4-21(19)25-22(28)13-24-10-16-7-17(11-24)9-18(8-16)12-24/h2-6,15-18,27H,7-14H2,1H3,(H,25,28)/t15-,16?,17?,18?,24?/m0/s1
InChIKeyZTGJBUYBYRDUIY-KSKOPSKJSA-N
XLogP4.10
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide 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-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide (CID 24894921) is 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide is C[C@@H](CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is ZTGJBUYBYRDUIY-KSKOPSKJSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-15(14-27)26-6-5-19-20(23(26)29)3-2-4-21(19)25-22(28)13-24-10-16-7-17(11-24)9-18(8-16)12-24/h2-6,15-18,27H,7-14H2,1H3,(H,25,28)/t15-,16?,17?,18?,24?/m0/s1.
What are the key properties of 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24894921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).