tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C37H40FN3O4 — CID 175911001

About tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 175911001) has the molecular formula C37H40FN3O4 and a molecular weight of 609.74 g/mol. Its IUPAC name is tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 175911001
• Molecular Formula: C37H40FN3O4
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.30
• IUPAC Name: tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CCNCC2)C1c1ccc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F
• InChI: InChI=1S/C37H40FN3O4/c1-36(2,3)45-35(42)41-25-37(18-20-39-21-19-37)33(41)30-15-14-28(22-31(30)38)29-16-17-32(43-23-26-10-6-4-7-11-26)40-34(29)44-24-27-12-8-5-9-13-27/h4-17,22,33,39H,18-21,23-25H2,1-3H3
• InChIKey: MUGQKXNKZLUKFS-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 175911001) is tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCNCC2)C1c1ccc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F.

What is the InChIKey of tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is MUGQKXNKZLUKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O4/c1-36(2,3)45-35(42)41-25-37(18-20-39-21-19-37)33(41)30-15-14-28(22-31(30)38)29-16-17-32(43-23-26-10-6-4-7-11-26)40-34(29)44-24-27-12-8-5-9-13-27/h4-17,22,33,39H,18-21,23-25H2,1-3H3.

What are the key properties of tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 609.74 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 175911001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).