4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine

C30H26N4O — CID 143747466

IUPAC4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
SMILESc1ccc(Cc2c(-c3ccc4cnccc4c3)noc2NCCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H26N4O/c1-2-7-21(8-3-1)17-27-29(23-12-13-24-19-31-16-14-22(24)18-23)34-35-30(27)32-15-6-9-25-20-33-28-11-5-4-10-26(25)28/h1-5,7-8,10-14,16,18-20,32-33H,6,9,15,17H2
InChIKeyBEMGUNKNABLGRE-UHFFFAOYSA-N
MW458.57 g/mol
LogP7.01
Rot. Bonds8

About 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine

4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine (PubChem CID 143747466) has the molecular formula C30H26N4O and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine.

Molecular Properties

Compound Name4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
PubChem CID143747466
Molecular FormulaC30H26N4O
Molecular Weight458.57 g/mol
Exact Mass458.21
IUPAC Name4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
SMILESc1ccc(Cc2c(-c3ccc4cnccc4c3)noc2NCCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H26N4O/c1-2-7-21(8-3-1)17-27-29(23-12-13-24-19-31-16-14-22(24)18-23)34-35-30(27)32-15-6-9-25-20-33-28-11-5-4-10-26(25)28/h1-5,7-8,10-14,16,18-20,32-33H,6,9,15,17H2
InChIKeyBEMGUNKNABLGRE-UHFFFAOYSA-N
XLogP7.01
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine with MolForge

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Related Compounds

3-(1H-indol-3-yl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine
CID 67062617
(2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
CID 87648295
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955734
4-(1H-indol-3-yl)-N-isoquinolin-5-ylbutanamide
CID 29371800
(2R)-6-(1H-indol-3-yl)-2-N-(isoquinolin-6-ylmethyl)hexane-2,4-diamine
CID 158689557
3-(2-pyridin-3-ylethyl)-1H-indole
CID 19005702
N-[2-(1H-indol-3-yl)ethyl]-2,6-dipyridin-3-ylpyrimidin-4-amine
CID 5059317
3-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 4806902
(2R)-1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
CID 10194205
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
2-(1H-indol-3-yl)-N-[(3-pyridin-3-ylphenyl)methyl]ethanamine
CID 150264043

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine?
The IUPAC name of 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine (CID 143747466) is 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine.
What is the SMILES notation for 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine?
The canonical SMILES for 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine is c1ccc(Cc2c(-c3ccc4cnccc4c3)noc2NCCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine?
The InChIKey is BEMGUNKNABLGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O/c1-2-7-21(8-3-1)17-27-29(23-12-13-24-19-31-16-14-22(24)18-23)34-35-30(27)32-15-6-9-25-20-33-28-11-5-4-10-26(25)28/h1-5,7-8,10-14,16,18-20,32-33H,6,9,15,17H2.
What are the key properties of 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine?
4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine has a molecular weight of 458.57 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[3-(1H-indol-3-yl)propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine is sourced from PubChem (CID 143747466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).