N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C17H24N2O2 — CID 126758666

IUPACN-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC(=O)N1CCc2ccccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C17H24N2O2/c1-5-14(20)19-11-10-12-8-6-7-9-13(12)15(19)16(21)18-17(2,3)4/h6-9,15H,5,10-11H2,1-4H3,(H,18,21)
InChIKeyYYPZSEWYFSQQTG-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.44
Rot. Bonds2

About N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 126758666) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID126758666
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC(=O)N1CCc2ccccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C17H24N2O2/c1-5-14(20)19-11-10-12-8-6-7-9-13(12)15(19)16(21)18-17(2,3)4/h6-9,15H,5,10-11H2,1-4H3,(H,18,21)
InChIKeyYYPZSEWYFSQQTG-UHFFFAOYSA-N
XLogP2.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126750078
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71830124
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101695
1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 71838177
N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 25165627
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68711501
2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232200
N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167592
N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173054812
2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212538

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 126758666) is N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCC(=O)N1CCc2ccccc2C1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is YYPZSEWYFSQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-14(20)19-11-10-12-8-6-7-9-13(12)15(19)16(21)18-17(2,3)4/h6-9,15H,5,10-11H2,1-4H3,(H,18,21).
What are the key properties of N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 126758666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).