2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C32H37N5O2 — CID 166763539

About 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 166763539) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• PubChem CID: 166763539
• Molecular Formula: C32H37N5O2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.29
• IUPAC Name: 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCCC1c1nc(-c2ccc3cc(OCc4ccc5c(c4)C(C)(C)CCC5(C)C)ccc3c2)no1
• InChI: InChI=1S/C32H37N5O2/c1-31(2)13-14-32(3,4)26-16-20(7-12-25(26)31)19-38-24-11-10-21-17-23(9-8-22(21)18-24)28-35-29(39-36-28)27-6-5-15-37(27)30(33)34/h7-12,16-18,27H,5-6,13-15,19H2,1-4H3,(H3,33,34)
• InChIKey: PVBWQQGRVMMDEF-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 101.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The IUPAC name of 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 166763539) is 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The canonical SMILES for 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1c1nc(-c2ccc3cc(OCc4ccc5c(c4)C(C)(C)CCC5(C)C)ccc3c2)no1.

What is the InChIKey of 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The InChIKey is PVBWQQGRVMMDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-31(2)13-14-32(3,4)26-16-20(7-12-25(26)31)19-38-24-11-10-21-17-23(9-8-22(21)18-24)28-35-29(39-36-28)27-6-5-15-37(27)30(33)34/h7-12,16-18,27H,5-6,13-15,19H2,1-4H3,(H3,33,34).

What are the key properties of 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 523.68 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 166763539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).