4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate

C33H36N2O3 — CID 139083788

About 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate

4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate (PubChem CID 139083788) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate.

Molecular Properties

• Compound Name: 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate
• PubChem CID: 139083788
• Molecular Formula: C33H36N2O3
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.27
• IUPAC Name: 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate
• SMILES: CC1(C)CC2(CC(C)(C)c3ccc(OCc4ccncc4)cc32)c2cc(OCc3ccncc3)ccc21.O
• InChI: InChI=1S/C33H34N2O2.H2O/c1-31(2)21-33(29-17-25(5-7-27(29)31)36-19-23-9-13-34-14-10-23)22-32(3,4)28-8-6-26(18-30(28)33)37-20-24-11-15-35-16-12-24;/h5-18H,19-22H2,1-4H3;1H2
• InChIKey: MDZUXQDHDKUEOV-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 75.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate?

The IUPAC name of 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate (CID 139083788) is 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate.

What is the SMILES notation for 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate?

The canonical SMILES for 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate is CC1(C)CC2(CC(C)(C)c3ccc(OCc4ccncc4)cc32)c2cc(OCc3ccncc3)ccc21.O.

What is the InChIKey of 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate?

The InChIKey is MDZUXQDHDKUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2.H2O/c1-31(2)21-33(29-17-25(5-7-27(29)31)36-19-23-9-13-34-14-10-23)22-32(3,4)28-8-6-26(18-30(28)33)37-20-24-11-15-35-16-12-24;/h5-18H,19-22H2,1-4H3;1H2.

What are the key properties of 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate?

4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate has a molecular weight of 508.66 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine;hydrate is sourced from PubChem (CID 139083788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).