1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol

C34H41N3O3 — CID 42841547

IUPAC1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)CC(O)COCc1ccccc1
InChIInChI=1S/C34H41N3O3/c1-26(2)17-19-36(22-31(38)25-39-24-27-11-5-3-6-12-27)23-32-33(29-14-7-4-8-15-29)35-40-34(32)37-20-18-28-13-9-10-16-30(28)21-37/h3-16,26,31,38H,17-25H2,1-2H3
InChIKeyPZTMXCWIEQUGHI-UHFFFAOYSA-N
MW539.72 g/mol
LogP6.33
Rot. Bonds13

About 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol

1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol (PubChem CID 42841547) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
PubChem CID42841547
Molecular FormulaC34H41N3O3
Molecular Weight539.72 g/mol
Exact Mass539.31
IUPAC Name1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)CC(O)COCc1ccccc1
InChIInChI=1S/C34H41N3O3/c1-26(2)17-19-36(22-31(38)25-39-24-27-11-5-3-6-12-27)23-32-33(29-14-7-4-8-15-29)35-40-34(32)37-20-18-28-13-9-10-16-30(28)21-37/h3-16,26,31,38H,17-25H2,1-2H3
InChIKeyPZTMXCWIEQUGHI-UHFFFAOYSA-N
XLogP6.33
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

[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
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
(2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93182158
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-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 42843766
(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
(2R)-1-ethoxy-3-[2-morpholin-4-ylethyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]propan-2-ol
CID 93207991
N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 42841539
(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93208074
(2R)-1-[2-methylpropyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 93179948
1-[[5-(4-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46023906
(2R)-1-(furan-2-ylmethoxy)-3-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]propan-2-ol
CID 93182163

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 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) is 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol is CC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)CC(O)COCc1ccccc1.
What is the InChIKey of 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is PZTMXCWIEQUGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-26(2)17-19-36(22-31(38)25-39-24-27-11-5-3-6-12-27)23-32-33(29-14-7-4-8-15-29)35-40-34(32)37-20-18-28-13-9-10-16-30(28)21-37/h3-16,26,31,38H,17-25H2,1-2H3.
What are the key properties of 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol?
1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 539.72 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 42841547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).