N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide

C29H38N4O2 — CID 46023419

IUPACN-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide
SMILESCN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)CC(C)(C)C
InChIInChI=1S/C29H38N4O2/c1-29(2,3)19-26(34)32(18-17-31(4)5)21-25-27(23-12-7-6-8-13-23)30-35-28(25)33-16-15-22-11-9-10-14-24(22)20-33/h6-14H,15-21H2,1-5H3
InChIKeyHYBMGDYGFCEAKF-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.23
Rot. Bonds8

About N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide

N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide (PubChem CID 46023419) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide
PubChem CID46023419
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC NameN-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide
SMILESCN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)CC(C)(C)C
InChIInChI=1S/C29H38N4O2/c1-29(2,3)19-26(34)32(18-17-31(4)5)21-25-27(23-12-7-6-8-13-23)30-35-28(25)33-16-15-22-11-9-10-14-24(22)20-33/h6-14H,15-21H2,1-5H3
InChIKeyHYBMGDYGFCEAKF-UHFFFAOYSA-N
XLogP5.23
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46023417
N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 42841539
N-[2-(dimethylamino)ethyl]-3-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]butanamide
CID 42843712
1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea
CID 46023443
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027790
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 24719374
N-[2-(dimethylamino)ethyl]-2-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 24719362
[3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 42841544
N-[2-(dimethylamino)ethyl]-N-[[5-[(2S)-2-methylpiperidin-1-yl]-3-phenyl-1,2-oxazol-4-yl]methyl]benzamide
CID 93222414
N-[2-(dimethylamino)ethyl]-3-methoxy-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027793
1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
CID 42841547
1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 42842268

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide (CID 46023419) is N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide is CN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide?
The InChIKey is HYBMGDYGFCEAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-29(2,3)19-26(34)32(18-17-31(4)5)21-25-27(23-12-7-6-8-13-23)30-35-28(25)33-16-15-22-11-9-10-14-24(22)20-33/h6-14H,15-21H2,1-5H3.
What are the key properties of N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide?
N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide has a molecular weight of 474.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 46023419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).