N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H28N2O2 — CID 145287439

IUPACN-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-18(2,3)17(23)21-12-14-10-8-7-9-13(14)11-15(21)16(22)20-19(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,20,22)
InChIKeyVEZVCTWECVQDDB-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.90
Rot. Bonds1

About N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 145287439) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID145287439
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC NameN-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-18(2,3)17(23)21-12-14-10-8-7-9-13(14)11-15(21)16(22)20-19(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,20,22)
InChIKeyVEZVCTWECVQDDB-UHFFFAOYSA-N
XLogP2.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-amino-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61266832
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126750078
N-tert-butyl-2-(2-oxo-2-phenoxazin-10-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 69385921
2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61160369
(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40560607
(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 70166082
lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide
CID 159632643
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4879151
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686
tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90040706

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 145287439) is N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VEZVCTWECVQDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-18(2,3)17(23)21-12-14-10-8-7-9-13(14)11-15(21)16(22)20-19(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,20,22).
What are the key properties of N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 145287439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).