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

C28H33N3O3 — CID 42842268

IUPAC1-[[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
SMILESC#CCOCC(O)CN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(C)C
InChIInChI=1S/C28H33N3O3/c1-4-16-33-20-25(32)18-31(21(2)3)19-26-27(23-11-6-5-7-12-23)29-34-28(26)30-15-14-22-10-8-9-13-24(22)17-30/h1,5-13,21,25,32H,14-20H2,2-3H3
InChIKeyBKTMUYQEIRYIPW-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.13
Rot. Bonds10

About 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

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 (PubChem CID 42842268) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID42842268
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name1-[[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
SMILESC#CCOCC(O)CN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(C)C
InChIInChI=1S/C28H33N3O3/c1-4-16-33-20-25(32)18-31(21(2)3)19-26-27(23-11-6-5-7-12-23)29-34-28(26)30-15-14-22-10-8-9-13-24(22)17-30/h1,5-13,21,25,32H,14-20H2,2-3H3
InChIKeyBKTMUYQEIRYIPW-UHFFFAOYSA-N
XLogP4.13
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOCC(O)CN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(C)C.
What is the InChIKey of 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?
The InChIKey is BKTMUYQEIRYIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-16-33-20-25(32)18-31(21(2)3)19-26-27(23-11-6-5-7-12-23)29-34-28(26)30-15-14-22-10-8-9-13-24(22)17-30/h1,5-13,21,25,32H,14-20H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 459.59 g/mol, XLogP of 4.13, 10 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-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 42842268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).