3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde

C32H33N3O2 — CID 89128239

IUPAC3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde
SMILESCc1cc(-c2nc(-c3ccc4c(c3)CCCC4N(C)C3CC(C=O)C3)no2)cc(C)c1-c1ccccc1
InChIInChI=1S/C32H33N3O2/c1-20-14-26(15-21(2)30(20)23-8-5-4-6-9-23)32-33-31(34-37-32)25-12-13-28-24(18-25)10-7-11-29(28)35(3)27-16-22(17-27)19-36/h4-6,8-9,12-15,18-19,22,27,29H,7,10-11,16-17H2,1-3H3
InChIKeyUYGOOLBZPALFGC-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.97
Rot. Bonds6

About 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde

3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde (PubChem CID 89128239) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde
PubChem CID89128239
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC Name3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde
SMILESCc1cc(-c2nc(-c3ccc4c(c3)CCCC4N(C)C3CC(C=O)C3)no2)cc(C)c1-c1ccccc1
InChIInChI=1S/C32H33N3O2/c1-20-14-26(15-21(2)30(20)23-8-5-4-6-9-23)32-33-31(34-37-32)25-12-13-28-24(18-25)10-7-11-29(28)35(3)27-16-22(17-27)19-36/h4-6,8-9,12-15,18-19,22,27,29H,7,10-11,16-17H2,1-3H3
InChIKeyUYGOOLBZPALFGC-UHFFFAOYSA-N
XLogP6.97
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde?
The IUPAC name of 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde (CID 89128239) is 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde is Cc1cc(-c2nc(-c3ccc4c(c3)CCCC4N(C)C3CC(C=O)C3)no2)cc(C)c1-c1ccccc1.
What is the InChIKey of 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde?
The InChIKey is UYGOOLBZPALFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-20-14-26(15-21(2)30(20)23-8-5-4-6-9-23)32-33-31(34-37-32)25-12-13-28-24(18-25)10-7-11-29(28)35(3)27-16-22(17-27)19-36/h4-6,8-9,12-15,18-19,22,27,29H,7,10-11,16-17H2,1-3H3.
What are the key properties of 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde?
3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde has a molecular weight of 491.64 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-(3,5-dimethyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 89128239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).