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

C28H36N2O4 — CID 42859773

IUPAC2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C)CC(=O)N1CCc2ccc(OC(C)C(=O)NCC3CCCO3)cc2C1c1ccccc1
InChIInChI=1S/C28H36N2O4/c1-19(2)16-26(31)30-14-13-21-11-12-23(17-25(21)27(30)22-8-5-4-6-9-22)34-20(3)28(32)29-18-24-10-7-15-33-24/h4-6,8-9,11-12,17,19-20,24,27H,7,10,13-16,18H2,1-3H3,(H,29,32)
InChIKeyCQPWZGWXGXDNDR-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.27
Rot. Bonds8

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

2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 42859773) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID42859773
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C)CC(=O)N1CCc2ccc(OC(C)C(=O)NCC3CCCO3)cc2C1c1ccccc1
InChIInChI=1S/C28H36N2O4/c1-19(2)16-26(31)30-14-13-21-11-12-23(17-25(21)27(30)22-8-5-4-6-9-22)34-20(3)28(32)29-18-24-10-7-15-33-24/h4-6,8-9,11-12,17,19-20,24,27H,7,10,13-16,18H2,1-3H3,(H,29,32)
InChIKeyCQPWZGWXGXDNDR-UHFFFAOYSA-N
XLogP4.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
CID 42866792
(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
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
CID 46064942
(2R)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)propanamide
CID 93291468
2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-propan-2-ylpropanamide
CID 42859794
5-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93335709
5-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93335708
(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334108
5-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93336521
(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-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92994401

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide (CID 42859773) is 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide is CC(C)CC(=O)N1CCc2ccc(OC(C)C(=O)NCC3CCCO3)cc2C1c1ccccc1.
What is the InChIKey of 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is CQPWZGWXGXDNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-19(2)16-26(31)30-14-13-21-11-12-23(17-25(21)27(30)22-8-5-4-6-9-22)34-20(3)28(32)29-18-24-10-7-15-33-24/h4-6,8-9,11-12,17,19-20,24,27H,7,10,13-16,18H2,1-3H3,(H,29,32).
What are the key properties of 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide?
2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 464.61 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 42859773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).