6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one

C32H29N3O2 — CID 20828856

IUPAC6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2CCc1cncc2ccccc12
InChIInChI=1S/C32H29N3O2/c36-30-12-6-11-27-28(30)15-16-31(29(27)14-13-25-20-34-19-24-9-4-5-10-26(24)25)37-32(21-35-18-17-33-22-35)23-7-2-1-3-8-23/h1-5,7-10,15-20,22,32H,6,11-14,21H2/t32-/m1/s1
InChIKeyBMPXDRNJYJJTAA-JGCGQSQUSA-N
MW487.60 g/mol
LogP6.56
Rot. Bonds8

About 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one

6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828856) has the molecular formula C32H29N3O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828856
Molecular FormulaC32H29N3O2
Molecular Weight487.60 g/mol
Exact Mass487.23
IUPAC Name6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2CCc1cncc2ccccc12
InChIInChI=1S/C32H29N3O2/c36-30-12-6-11-27-28(30)15-16-31(29(27)14-13-25-20-34-19-24-9-4-5-10-26(24)25)37-32(21-35-18-17-33-22-35)23-7-2-1-3-8-23/h1-5,7-10,15-20,22,32H,6,11-14,21H2/t32-/m1/s1
InChIKeyBMPXDRNJYJJTAA-JGCGQSQUSA-N
XLogP6.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-imidazol-1-yl-1-phenylethoxy)-5-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10296825
5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10205453
5-(benzenesulfonylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10206435
6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 87972817
2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile
CID 22324935
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methanesulfonamide
CID 10180764
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzenesulfonamide
CID 10277924
6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10115053
2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide
CID 22324785
3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid
CID 22324664
N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide
CID 10232342
4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324949

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one (CID 20828856) is 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2CCc1cncc2ccccc12.
What is the InChIKey of 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BMPXDRNJYJJTAA-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H29N3O2/c36-30-12-6-11-27-28(30)15-16-31(29(27)14-13-25-20-34-19-24-9-4-5-10-26(24)25)37-32(21-35-18-17-33-22-35)23-7-2-1-3-8-23/h1-5,7-10,15-20,22,32H,6,11-14,21H2/t32-/m1/s1.
What are the key properties of 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one?
6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 487.60 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).