(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C26H32N2O3 — CID 93334546

IUPAC(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NC1CC1
InChIInChI=1S/C26H32N2O3/c1-4-23(25(29)27-20-11-12-20)31-21-13-10-18-14-15-28(26(30)17(2)3)24(22(18)16-21)19-8-6-5-7-9-19/h5-10,13,16-17,20,23-24H,4,11-12,14-15H2,1-3H3,(H,27,29)/t23-,24-/m0/s1
InChIKeyRMEMJRWANWUEIZ-ZEQRLZLVSA-N
MW420.55 g/mol
LogP4.25
Rot. Bonds7

About (2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 93334546) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID93334546
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NC1CC1
InChIInChI=1S/C26H32N2O3/c1-4-23(25(29)27-20-11-12-20)31-21-13-10-18-14-15-28(26(30)17(2)3)24(22(18)16-21)19-8-6-5-7-9-19/h5-10,13,16-17,20,23-24H,4,11-12,14-15H2,1-3H3,(H,27,29)/t23-,24-/m0/s1
InChIKeyRMEMJRWANWUEIZ-ZEQRLZLVSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93333929
N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46058051
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93291611
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93334355
(2R)-N-cyclopropyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335533
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93291717
2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
CID 42859876
2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
CID 42860017
(2R)-N-[(3-methylphenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335966
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93335679
(2R)-2-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93335677
(2R)-N-(4-fluorophenyl)-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291991

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 93334546) is (2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)NC1CC1.
What is the InChIKey of (2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is RMEMJRWANWUEIZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-4-23(25(29)27-20-11-12-20)31-21-13-10-18-14-15-28(26(30)17(2)3)24(22(18)16-21)19-8-6-5-7-9-19/h5-10,13,16-17,20,23-24H,4,11-12,14-15H2,1-3H3,(H,27,29)/t23-,24-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 420.55 g/mol, XLogP of 4.25, 7 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)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 93334546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).