N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide

C24H32N2O2 — CID 16943083

IUPACN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C1
InChIInChI=1S/C24H32N2O2/c1-15(2)22(27)26-6-5-19-3-4-21(10-20(19)14-26)25-23(28)24-11-16-7-17(12-24)9-18(8-16)13-24/h3-4,10,15-18H,5-9,11-14H2,1-2H3,(H,25,28)
InChIKeyKAGKPTJGLIISOF-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.38
Rot. Bonds3

About N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide (PubChem CID 16943083) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
PubChem CID16943083
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C1
InChIInChI=1S/C24H32N2O2/c1-15(2)22(27)26-6-5-19-3-4-21(10-20(19)14-26)25-23(28)24-11-16-7-17(12-24)9-18(8-16)13-24/h3-4,10,15-18H,5-9,11-14H2,1-2H3,(H,25,28)
InChIKeyKAGKPTJGLIISOF-UHFFFAOYSA-N
XLogP4.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide (CID 16943083) is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide is CC(C)C(=O)N1CCc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C1.
What is the InChIKey of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide?
The InChIKey is KAGKPTJGLIISOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-15(2)22(27)26-6-5-19-3-4-21(10-20(19)14-26)25-23(28)24-11-16-7-17(12-24)9-18(8-16)13-24/h3-4,10,15-18H,5-9,11-14H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide?
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide has a molecular weight of 380.53 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide is sourced from PubChem (CID 16943083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).