1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one

C19H22N2O2 — CID 126827427

IUPAC1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(O)(c2cccc3cnccc23)CC1
InChIInChI=1S/C19H22N2O2/c1-14(2)12-18(22)21-10-7-19(23,8-11-21)17-5-3-4-15-13-20-9-6-16(15)17/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3
InChIKeyJRKTWNAVDBIKRX-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.01
Rot. Bonds2

About 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one

1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one (PubChem CID 126827427) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one
PubChem CID126827427
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(O)(c2cccc3cnccc23)CC1
InChIInChI=1S/C19H22N2O2/c1-14(2)12-18(22)21-10-7-19(23,8-11-21)17-5-3-4-15-13-20-9-6-16(15)17/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3
InChIKeyJRKTWNAVDBIKRX-UHFFFAOYSA-N
XLogP3.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one with MolForge

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Related Compounds

2-cyclopropyl-1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)propan-1-one
CID 126827430
(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone
CID 166254624
1-isoquinolin-5-yl-4-methylcycloheptan-1-ol
CID 65084645
3-isoquinolin-5-yl-5,5-dimethylthian-3-ol
CID 79946733
ethyl 4-hydroxy-4-naphthalen-1-ylpiperidine-1-carboxylate
CID 15124802
3-ethoxy-1-isoquinolin-5-ylcyclobutan-1-ol
CID 106823348
1-isoquinolin-5-yl-3,3,5-trimethylcyclohexan-1-ol
CID 62811614
8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98894942
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743
1-isoquinolin-5-yl-4-methylcyclohexan-1-amine
CID 55119185
9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56757318

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one (CID 126827427) is 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCC(O)(c2cccc3cnccc23)CC1.
What is the InChIKey of 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one?
The InChIKey is JRKTWNAVDBIKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-14(2)12-18(22)21-10-7-19(23,8-11-21)17-5-3-4-15-13-20-9-6-16(15)17/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one?
1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one has a molecular weight of 310.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 126827427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).