1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one

C20H28N2O3 — CID 110921206

IUPAC1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N1CCC(O)CC1
InChIInChI=1S/C20H28N2O3/c1-3-14(2)19(24)22-13-16-7-5-4-6-15(16)12-18(22)20(25)21-10-8-17(23)9-11-21/h4-7,14,17-18,23H,3,8-13H2,1-2H3
InChIKeyVLOCSBPHCHFGOV-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.97
Rot. Bonds3

About 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one

1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one (PubChem CID 110921206) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
PubChem CID110921206
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N1CCC(O)CC1
InChIInChI=1S/C20H28N2O3/c1-3-14(2)19(24)22-13-16-7-5-4-6-15(16)12-18(22)20(25)21-10-8-17(23)9-11-21/h4-7,14,17-18,23H,3,8-13H2,1-2H3
InChIKeyVLOCSBPHCHFGOV-UHFFFAOYSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

2-methyl-1-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 119540316
(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112625
2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 119350343
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154744908
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one
CID 172889998
3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881
N-(6-amino-3-pyridinyl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119515713
1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
2,3-dihydro-1H-inden-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 112531224
2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60622927
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one (CID 110921206) is 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N1CCC(O)CC1.
What is the InChIKey of 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one?
The InChIKey is VLOCSBPHCHFGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-14(2)19(24)22-13-16-7-5-4-6-15(16)12-18(22)20(25)21-10-8-17(23)9-11-21/h4-7,14,17-18,23H,3,8-13H2,1-2H3.
What are the key properties of 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one?
1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one has a molecular weight of 344.46 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one is sourced from PubChem (CID 110921206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).