2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide

C26H34N2O3 — CID 25063332

IUPAC2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1CCN(CC1CCCO1)C2=O
InChIInChI=1S/C26H34N2O3/c29-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)27-23-5-1-4-22-21(23)6-7-28(25(22)30)16-20-3-2-8-31-20/h1,4-5,17-20H,2-3,6-16H2,(H,27,29)
InChIKeyCLUAFSXDNAXIDQ-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.41
Rot. Bonds5

About 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide

2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide (PubChem CID 25063332) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide
PubChem CID25063332
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1CCN(CC1CCCO1)C2=O
InChIInChI=1S/C26H34N2O3/c29-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)27-23-5-1-4-22-21(23)6-7-28(25(22)30)16-20-3-2-8-31-20/h1,4-5,17-20H,2-3,6-16H2,(H,27,29)
InChIKeyCLUAFSXDNAXIDQ-UHFFFAOYSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide (CID 25063332) is 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1CCN(CC1CCCO1)C2=O.
What is the InChIKey of 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide?
The InChIKey is CLUAFSXDNAXIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c29-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)27-23-5-1-4-22-21(23)6-7-28(25(22)30)16-20-3-2-8-31-20/h1,4-5,17-20H,2-3,6-16H2,(H,27,29).
What are the key properties of 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide is sourced from PubChem (CID 25063332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).