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

C31H34N2O3 — CID 92994576

IUPAC(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2)C(=O)NCc1ccccc1
InChIInChI=1S/C31H34N2O3/c1-3-28(30(34)32-20-22-9-5-4-6-10-22)36-26-15-14-23-16-17-33(31(35)24-12-13-24)29(27(23)19-26)25-11-7-8-21(2)18-25/h4-11,14-15,18-19,24,28-29H,3,12-13,16-17,20H2,1-2H3,(H,32,34)/t28-,29+/m1/s1
InChIKeyQQPRVCUBOWJWIY-WDYNHAJCSA-N
MW482.62 g/mol
LogP5.35
Rot. Bonds8

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

(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 92994576) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID92994576
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2)C(=O)NCc1ccccc1
InChIInChI=1S/C31H34N2O3/c1-3-28(30(34)32-20-22-9-5-4-6-10-22)36-26-15-14-23-16-17-33(31(35)24-12-13-24)29(27(23)19-26)25-11-7-8-21(2)18-25/h4-11,14-15,18-19,24,28-29H,3,12-13,16-17,20H2,1-2H3,(H,32,34)/t28-,29+/m1/s1
InChIKeyQQPRVCUBOWJWIY-WDYNHAJCSA-N
XLogP5.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide
CID 93335923
(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide
CID 92994348
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93336913
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-fluorophenyl)butanamide
CID 92994583
(2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 98635183
N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42859846
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]butanamide
CID 46057673
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994548
(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-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylbutanamide
CID 93334634
2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(cyclopropylmethyl)butanamide
CID 42859876
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93334019

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 92994576) is (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is QQPRVCUBOWJWIY-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-3-28(30(34)32-20-22-9-5-4-6-10-22)36-26-15-14-23-16-17-33(31(35)24-12-13-24)29(27(23)19-26)25-11-7-8-21(2)18-25/h4-11,14-15,18-19,24,28-29H,3,12-13,16-17,20H2,1-2H3,(H,32,34)/t28-,29+/m1/s1.
What are the key properties of (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 482.62 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 92994576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).