N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H28N2O3 — CID 111429312

IUPACN-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCCC(C)O
InChIInChI=1S/C19H28N2O3/c1-13(2)10-18(23)21-12-16-7-5-4-6-15(16)11-17(21)19(24)20-9-8-14(3)22/h4-7,13-14,17,22H,8-12H2,1-3H3,(H,20,24)
InChIKeyLMPJKGKVFMSDCH-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.87
Rot. Bonds6

About N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 111429312) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID111429312
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC NameN-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCCC(C)O
InChIInChI=1S/C19H28N2O3/c1-13(2)10-18(23)21-12-16-7-5-4-6-15(16)11-17(21)19(24)20-9-8-14(3)22/h4-7,13-14,17,22H,8-12H2,1-3H3,(H,20,24)
InChIKeyLMPJKGKVFMSDCH-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527860
2-(furan-2-carbonyl)-N-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111433428
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937
2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56548869
N-[2-(4-ethoxyanilino)-2-oxoethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527949
(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895757
3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881
1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
CID 119494032
N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56514500
3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95142055

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 111429312) is N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCCC(C)O.
What is the InChIKey of N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LMPJKGKVFMSDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13(2)10-18(23)21-12-16-7-5-4-6-15(16)11-17(21)19(24)20-9-8-14(3)22/h4-7,13-14,17,22H,8-12H2,1-3H3,(H,20,24).
What are the key properties of N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 111429312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).