(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one

C21H28N4O — CID 97125171

IUPAC(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC(c2nccn2C)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O/c1-16(25-13-7-17-5-3-4-6-19(17)15-25)21(26)24-11-8-18(9-12-24)20-22-10-14-23(20)2/h3-6,10,14,16,18H,7-9,11-13,15H2,1-2H3/t16-/m0/s1
InChIKeyDFZIWTWWYKNFSP-INIZCTEOSA-N
MW352.48 g/mol
LogP2.57
Rot. Bonds3

About (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one

(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 97125171) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID97125171
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC(c2nccn2C)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O/c1-16(25-13-7-17-5-3-4-6-19(17)15-25)21(26)24-11-8-18(9-12-24)20-22-10-14-23(20)2/h3-6,10,14,16,18H,7-9,11-13,15H2,1-2H3/t16-/m0/s1
InChIKeyDFZIWTWWYKNFSP-INIZCTEOSA-N
XLogP2.57
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
CID 120879116
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561228
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119929241
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119623462
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119485182
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
propan-2-yl 4-(1-methylimidazol-2-yl)piperidine-1-carboxylate
CID 72932190
1-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 72911781
1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 72856906
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one (CID 97125171) is (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCC(c2nccn2C)CC1)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is DFZIWTWWYKNFSP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16(25-13-7-17-5-3-4-6-19(17)15-25)21(26)24-11-8-18(9-12-24)20-22-10-14-23(20)2/h3-6,10,14,16,18H,7-9,11-13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one?
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 352.48 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97125171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).