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

C25H30N2O3 — CID 93291538

IUPAC(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2
InChIInChI=1S/C25H30N2O3/c1-4-26-24(28)17(3)30-21-12-11-18-13-14-27(25(29)20-9-10-20)23(22(18)15-21)19-7-5-16(2)6-8-19/h5-8,11-12,15,17,20,23H,4,9-10,13-14H2,1-3H3,(H,26,28)/t17-,23-/m0/s1
InChIKeyZUJPWQIPTWRLFG-SBUREZEXSA-N
MW406.53 g/mol
LogP3.78
Rot. Bonds6

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

(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide (PubChem CID 93291538) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
PubChem CID93291538
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2
InChIInChI=1S/C25H30N2O3/c1-4-26-24(28)17(3)30-21-12-11-18-13-14-27(25(29)20-9-10-20)23(22(18)15-21)19-7-5-16(2)6-8-19/h5-8,11-12,15,17,20,23H,4,9-10,13-14H2,1-3H3,(H,26,28)/t17-,23-/m0/s1
InChIKeyZUJPWQIPTWRLFG-SBUREZEXSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 42859987
(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
(2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93334014
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylpropanamide
CID 46058197
(2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291486
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93334019
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93334355
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994547
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994548
N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42859846
(2R)-N-ethyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide (CID 93291538) is (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide is CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2.
What is the InChIKey of (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide?
The InChIKey is ZUJPWQIPTWRLFG-SBUREZEXSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-4-26-24(28)17(3)30-21-12-11-18-13-14-27(25(29)20-9-10-20)23(22(18)15-21)19-7-5-16(2)6-8-19/h5-8,11-12,15,17,20,23H,4,9-10,13-14H2,1-3H3,(H,26,28)/t17-,23-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide?
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide has a molecular weight of 406.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide is sourced from PubChem (CID 93291538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).