2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C18H27N3O — CID 165172270

IUPAC2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCC(C)C(=O)N1Cc2ccccc2C[C@@H]1CN1CCNCC1
InChIInChI=1S/C18H27N3O/c1-14(2)18(22)21-12-16-6-4-3-5-15(16)11-17(21)13-20-9-7-19-8-10-20/h3-6,14,17,19H,7-13H2,1-2H3/t17-/m1/s1
InChIKeyKKPRWTZYHMIJJL-QGZVFWFLSA-N
MW301.43 g/mol
LogP1.50
Rot. Bonds3

About 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 165172270) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID165172270
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCC(C)C(=O)N1Cc2ccccc2C[C@@H]1CN1CCNCC1
InChIInChI=1S/C18H27N3O/c1-14(2)18(22)21-12-16-6-4-3-5-15(16)11-17(21)13-20-9-7-19-8-10-20/h3-6,14,17,19H,7-13H2,1-2H3/t17-/m1/s1
InChIKeyKKPRWTZYHMIJJL-QGZVFWFLSA-N
XLogP1.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71062411
[(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 167694651
(4-chlorophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 141372707
3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 127034554
1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
CID 119418886
(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 90146748
5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine
CID 117015505
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446966
2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61405141
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119929241
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 70787493
(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895614

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 165172270) is 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CC(C)C(=O)N1Cc2ccccc2C[C@@H]1CN1CCNCC1.
What is the InChIKey of 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is KKPRWTZYHMIJJL-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N3O/c1-14(2)18(22)21-12-16-6-4-3-5-15(16)11-17(21)13-20-9-7-19-8-10-20/h3-6,14,17,19H,7-13H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 301.43 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 165172270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).