2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide

C27H34N2O4 — CID 42866792

IUPAC2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
SMILESCCC(=O)N1CCc2ccc(OC(C)C(=O)NCC3CCCO3)cc2C1c1cccc(C)c1
InChIInChI=1S/C27H34N2O4/c1-4-25(30)29-13-12-20-10-11-22(16-24(20)26(29)21-8-5-7-18(2)15-21)33-19(3)27(31)28-17-23-9-6-14-32-23/h5,7-8,10-11,15-16,19,23,26H,4,6,9,12-14,17H2,1-3H3,(H,28,31)
InChIKeyDNTQKZUMRSSOGT-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.94
Rot. Bonds7

About 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide

2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 42866792) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID42866792
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
SMILESCCC(=O)N1CCc2ccc(OC(C)C(=O)NCC3CCCO3)cc2C1c1cccc(C)c1
InChIInChI=1S/C27H34N2O4/c1-4-25(30)29-13-12-20-10-11-22(16-24(20)26(29)21-8-5-7-18(2)15-21)33-19(3)27(31)28-17-23-9-6-14-32-23/h5,7-8,10-11,15-16,19,23,26H,4,6,9,12-14,17H2,1-3H3,(H,28,31)
InChIKeyDNTQKZUMRSSOGT-UHFFFAOYSA-N
XLogP3.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
CID 46064942
(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
2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
CID 42859773
(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
5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93336109
5-[[(1S)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93336108
(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
2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92994401
2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92994403
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92994448
2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93334895

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide (CID 42866792) is 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide is CCC(=O)N1CCc2ccc(OC(C)C(=O)NCC3CCCO3)cc2C1c1cccc(C)c1.
What is the InChIKey of 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is DNTQKZUMRSSOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-25(30)29-13-12-20-10-11-22(16-24(20)26(29)21-8-5-7-18(2)15-21)33-19(3)27(31)28-17-23-9-6-14-32-23/h5,7-8,10-11,15-16,19,23,26H,4,6,9,12-14,17H2,1-3H3,(H,28,31).
What are the key properties of 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide?
2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 450.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 42866792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).