5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H27N3O2 — CID 47065776

IUPAC5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(=O)Nc1cccc2c1CCN(C(=O)NCCC(C)(C)C)C2
InChIInChI=1S/C18H27N3O2/c1-13(22)20-16-7-5-6-14-12-21(11-8-15(14)16)17(23)19-10-9-18(2,3)4/h5-7H,8-12H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyYAXSOWGPIUNHRL-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.15
Rot. Bonds3

About 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 47065776) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID47065776
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(=O)Nc1cccc2c1CCN(C(=O)NCCC(C)(C)C)C2
InChIInChI=1S/C18H27N3O2/c1-13(22)20-16-7-5-6-14-12-21(11-8-15(14)16)17(23)19-10-9-18(2,3)4/h5-7H,8-12H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyYAXSOWGPIUNHRL-UHFFFAOYSA-N
XLogP3.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
5-acetamido-N-(cyclopentylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47065964
N-[2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146085199
N-[2-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 48692221
5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167870403
N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 111439571
N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 166232149
N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146126036
N-(2-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 47293347
1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936317
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 47065776) is 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(=O)Nc1cccc2c1CCN(C(=O)NCCC(C)(C)C)C2.
What is the InChIKey of 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YAXSOWGPIUNHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(22)20-16-7-5-6-14-12-21(11-8-15(14)16)17(23)19-10-9-18(2,3)4/h5-7H,8-12H2,1-4H3,(H,19,23)(H,20,22).
What are the key properties of 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 47065776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).