N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C35H38N2O2 — CID 46041801

IUPACN-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)NCc1cccc(C)c1
InChIInChI=1S/C35H38N2O2/c1-4-33(35(38)36-23-27-12-8-10-25(2)20-27)39-31-17-16-29-18-19-37(24-28-13-9-11-26(3)21-28)34(32(29)22-31)30-14-6-5-7-15-30/h5-17,20-22,33-34H,4,18-19,23-24H2,1-3H3,(H,36,38)
InChIKeyNUKYPGXWXORPRV-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.92
Rot. Bonds9

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

N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 46041801) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID46041801
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC NameN-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)NCc1cccc(C)c1
InChIInChI=1S/C35H38N2O2/c1-4-33(35(38)36-23-27-12-8-10-25(2)20-27)39-31-17-16-29-18-19-37(24-28-13-9-11-26(3)21-28)34(32(29)22-31)30-14-6-5-7-15-30/h5-17,20-22,33-34H,4,18-19,23-24H2,1-3H3,(H,36,38)
InChIKeyNUKYPGXWXORPRV-UHFFFAOYSA-N
XLogP6.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985362
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985333
2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)butanamide
CID 42849819
2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 42849811
N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 42849821
(2S)-2-[[(1S)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)propanamide
CID 92985371
N-[(4-fluorophenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 46041821
N-(2-methoxyethyl)-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849833
(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide
CID 92994348
(2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984884
N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849836
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92984350

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 46041801) is N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)NCc1cccc(C)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is NUKYPGXWXORPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O2/c1-4-33(35(38)36-23-27-12-8-10-25(2)20-27)39-31-17-16-29-18-19-37(24-28-13-9-11-26(3)21-28)34(32(29)22-31)30-14-6-5-7-15-30/h5-17,20-22,33-34H,4,18-19,23-24H2,1-3H3,(H,36,38).
What are the key properties of N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 518.70 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 46041801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).