N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide

C22H27NO3 — CID 78858475

IUPACN-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCN(C(=O)C1(C)Cc2ccccc2C(=O)O1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27NO3/c1-22(12-15-5-3-4-6-18(15)20(24)26-22)21(25)23(2)19-16-8-13-7-14(10-16)11-17(19)9-13/h3-6,13-14,16-17,19H,7-12H2,1-2H3
InChIKeyYDWJSTXKUYOEDR-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.44
Rot. Bonds2

About N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide

N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 78858475) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID78858475
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC NameN-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCN(C(=O)C1(C)Cc2ccccc2C(=O)O1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27NO3/c1-22(12-15-5-3-4-6-18(15)20(24)26-22)21(25)23(2)19-16-8-13-7-14(10-16)11-17(19)9-13/h3-6,13-14,16-17,19H,7-12H2,1-2H3
InChIKeyYDWJSTXKUYOEDR-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide (CID 78858475) is N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide is CN(C(=O)C1(C)Cc2ccccc2C(=O)O1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is YDWJSTXKUYOEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(12-15-5-3-4-6-18(15)20(24)26-22)21(25)23(2)19-16-8-13-7-14(10-16)11-17(19)9-13/h3-6,13-14,16-17,19H,7-12H2,1-2H3.
What are the key properties of N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide?
N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 353.46 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 78858475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).