(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide

C28H36N2O3 — CID 93335131

IUPAC(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)N(CC)CC
InChIInChI=1S/C28H36N2O3/c1-5-25(28(32)29(6-2)7-3)33-23-15-14-20-16-17-30(27(31)22-12-13-22)26(24(20)18-23)21-10-8-19(4)9-11-21/h8-11,14-15,18,22,25-26H,5-7,12-13,16-17H2,1-4H3/t25-,26+/m1/s1
InChIKeyGDPKCYNXBRZPFH-FTJBHMTQSA-N
MW448.61 g/mol
LogP4.90
Rot. Bonds8

About (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide

(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide (PubChem CID 93335131) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide
PubChem CID93335131
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)N(CC)CC
InChIInChI=1S/C28H36N2O3/c1-5-25(28(32)29(6-2)7-3)33-23-15-14-20-16-17-30(27(31)22-12-13-22)26(24(20)18-23)21-10-8-19(4)9-11-21/h8-11,14-15,18,22,25-26H,5-7,12-13,16-17H2,1-4H3/t25-,26+/m1/s1
InChIKeyGDPKCYNXBRZPFH-FTJBHMTQSA-N
XLogP4.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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-cyclopropylbutanamide
CID 93334355
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylpropanamide
CID 46058197
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93334019
(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one
CID 93291763
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-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291591
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 93334833
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]butanamide
CID 46057673
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-ethylpropanamide
CID 93291538
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 93334640

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide?
The IUPAC name of (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide (CID 93335131) is (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide.
What is the SMILES notation for (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide?
The canonical SMILES for (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide is CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)N(CC)CC.
What is the InChIKey of (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide?
The InChIKey is GDPKCYNXBRZPFH-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-5-25(28(32)29(6-2)7-3)33-23-15-14-20-16-17-30(27(31)22-12-13-22)26(24(20)18-23)21-10-8-19(4)9-11-21/h8-11,14-15,18,22,25-26H,5-7,12-13,16-17H2,1-4H3/t25-,26+/m1/s1.
What are the key properties of (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide?
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide has a molecular weight of 448.61 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylbutanamide is sourced from PubChem (CID 93335131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).