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

C27H34N2O3 — CID 93334019

IUPAC(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2
InChIInChI=1S/C27H34N2O3/c1-4-15-28-26(30)24(5-2)32-22-13-12-19-14-16-29(27(31)21-10-11-21)25(23(19)17-22)20-8-6-18(3)7-9-20/h6-9,12-13,17,21,24-25H,4-5,10-11,14-16H2,1-3H3,(H,28,30)/t24-,25-/m0/s1
InChIKeyFBLGGGJMDSEJST-DQEYMECFSA-N
MW434.58 g/mol
LogP4.56
Rot. Bonds8

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

(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide (PubChem CID 93334019) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
PubChem CID93334019
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2
InChIInChI=1S/C27H34N2O3/c1-4-15-28-26(30)24(5-2)32-22-13-12-19-14-16-29(27(31)21-10-11-21)25(23(19)17-22)20-8-6-18(3)7-9-20/h6-9,12-13,17,21,24-25H,4-5,10-11,14-16H2,1-3H3,(H,28,30)/t24-,25-/m0/s1
InChIKeyFBLGGGJMDSEJST-DQEYMECFSA-N
XLogP4.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057618
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 46057666
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93334355
(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93291725
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
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 42859987
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291591
(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-(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
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 93291538

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-propylbutanamide?
The IUPAC name of (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide (CID 93334019) is (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide is CCCNC(=O)[C@H](CC)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-propylbutanamide?
The InChIKey is FBLGGGJMDSEJST-DQEYMECFSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-4-15-28-26(30)24(5-2)32-22-13-12-19-14-16-29(27(31)21-10-11-21)25(23(19)17-22)20-8-6-18(3)7-9-20/h6-9,12-13,17,21,24-25H,4-5,10-11,14-16H2,1-3H3,(H,28,30)/t24-,25-/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-propylbutanamide?
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide has a molecular weight of 434.58 g/mol, XLogP of 4.56, 8 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-propylbutanamide is sourced from PubChem (CID 93334019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).