(2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

C25H30N2O3 — CID 93291486

IUPAC(2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
SMILESCCC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NC3CC3)cc2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H30N2O3/c1-4-23(28)27-14-13-18-9-12-21(30-17(3)25(29)26-20-10-11-20)15-22(18)24(27)19-7-5-16(2)6-8-19/h5-9,12,15,17,20,24H,4,10-11,13-14H2,1-3H3,(H,26,29)/t17-,24-/m0/s1
InChIKeyJPAMSDWEZYAVDL-XDHUDOTRSA-N
MW406.53 g/mol
LogP3.93
Rot. Bonds6

About (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

(2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (PubChem CID 93291486) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
PubChem CID93291486
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
SMILESCCC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NC3CC3)cc2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H30N2O3/c1-4-23(28)27-14-13-18-9-12-21(30-17(3)25(29)26-20-10-11-20)15-22(18)24(27)19-7-5-16(2)6-8-19/h5-9,12,15,17,20,24H,4,10-11,13-14H2,1-3H3,(H,26,29)/t17-,24-/m0/s1
InChIKeyJPAMSDWEZYAVDL-XDHUDOTRSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
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-ethylpropanamide
CID 93291538
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335374
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93334355
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 93334640
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 93291523
(2R)-N-ethyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334335
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylpropanamide
CID 92994544
2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057618
2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-propan-2-ylpropanamide
CID 42859794
(2R)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)propanamide
CID 93291468
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 42859987
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylpropanamide
CID 46058197

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (CID 93291486) is (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is CCC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NC3CC3)cc2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The InChIKey is JPAMSDWEZYAVDL-XDHUDOTRSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-4-23(28)27-14-13-18-9-12-21(30-17(3)25(29)26-20-10-11-20)15-22(18)24(27)19-7-5-16(2)6-8-19/h5-9,12,15,17,20,24H,4,10-11,13-14H2,1-3H3,(H,26,29)/t17-,24-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
(2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide has a molecular weight of 406.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is sourced from PubChem (CID 93291486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).