[3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate

C29H37N3O5 — CID 42841544

IUPAC[3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCOC)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1
InChIInChI=1S/C29H37N3O5/c1-3-9-27(34)36-21-25(33)19-31(16-17-35-2)20-26-28(23-11-5-4-6-12-23)30-37-29(26)32-15-14-22-10-7-8-13-24(22)18-32/h4-8,10-13,25,33H,3,9,14-21H2,1-2H3
InChIKeyVAVNOVNSJGHPEX-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.06
Rot. Bonds13

About [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate

[3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 42841544) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
PubChem CID42841544
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name[3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCOC)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1
InChIInChI=1S/C29H37N3O5/c1-3-9-27(34)36-21-25(33)19-31(16-17-35-2)20-26-28(23-11-5-4-6-12-23)30-37-29(26)32-15-14-22-10-7-8-13-24(22)18-32/h4-8,10-13,25,33H,3,9,14-21H2,1-2H3
InChIKeyVAVNOVNSJGHPEX-UHFFFAOYSA-N
XLogP4.06
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate with MolForge

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Launch Full Analysis

Related Compounds

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
(2R)-1-[2-methoxyethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93222463
N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 42841539
1-[2-methoxyethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46153514
1-[2-methoxyethyl-[[5-(4-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 42842255
1-[3-methoxypropyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46015055
[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
CID 93207714
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
N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46023417
1-(furan-2-ylmethoxy)-3-[2-methoxyethyl-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]amino]propan-2-ol
CID 46023942
(2S)-1-ethoxy-3-[2-morpholin-4-ylethyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]propan-2-ol
CID 93207992
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

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [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) is [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(CCOC)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1.
What is the InChIKey of [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is VAVNOVNSJGHPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-3-9-27(34)36-21-25(33)19-31(16-17-35-2)20-26-28(23-11-5-4-6-12-23)30-37-29(26)32-15-14-22-10-7-8-13-24(22)18-32/h4-8,10-13,25,33H,3,9,14-21H2,1-2H3.
What are the key properties of [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
[3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 507.63 g/mol, XLogP of 4.06, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42841544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).