(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one

C30H38N2O3 — CID 93291763

IUPAC(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one
SMILESCC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)N1CCCC1
InChIInChI=1S/C30H38N2O3/c1-3-27(30(34)31-17-6-7-18-31)35-25-15-14-22-16-19-32(29(33)24-8-4-5-9-24)28(26(22)20-25)23-12-10-21(2)11-13-23/h10-15,20,24,27-28H,3-9,16-19H2,1-2H3/t27-,28-/m1/s1
InChIKeyJIUOLHLUVRMLRO-VSGBNLITSA-N
MW474.65 g/mol
LogP5.44
Rot. Bonds6

About (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one

(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 93291763) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID93291763
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one
SMILESCC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)N1CCCC1
InChIInChI=1S/C30H38N2O3/c1-3-27(30(34)31-17-6-7-18-31)35-25-15-14-22-16-19-32(29(33)24-8-4-5-9-24)28(26(22)20-25)23-12-10-21(2)11-13-23/h10-15,20,24,27-28H,3-9,16-19H2,1-2H3/t27-,28-/m1/s1
InChIKeyJIUOLHLUVRMLRO-VSGBNLITSA-N
XLogP5.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one with MolForge

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Related Compounds

(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291591
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
CID 42859990
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide
CID 93335130
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide
CID 93335131
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93334355
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93334019
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 42859987
2-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylpropan-1-one
CID 42860589
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 46057666
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93291717
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291709
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46057689

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one (CID 93291763) is (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one is CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)N1CCCC1.
What is the InChIKey of (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is JIUOLHLUVRMLRO-VSGBNLITSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-3-27(30(34)31-17-6-7-18-31)35-25-15-14-22-16-19-32(29(33)24-8-4-5-9-24)28(26(22)20-25)23-12-10-21(2)11-13-23/h10-15,20,24,27-28H,3-9,16-19H2,1-2H3/t27-,28-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one?
(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 474.65 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 93291763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).