tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate

C38H51FN6O5 — CID 174193092

About tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 174193092) has the molecular formula C38H51FN6O5 and a molecular weight of 690.86 g/mol. Its IUPAC name is tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 174193092
• Molecular Formula: C38H51FN6O5
• Molecular Weight: 690.86 g/mol
• Exact Mass: 690.39
• IUPAC Name: tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate
• SMILES: C=C1C[C@@H]2CC[C@H]1[C@@H](C(=O)N1CCC3(CC1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C3)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H51FN6O5/c1-23(2)44(24(3)4)34(46)29-18-26(39)9-12-30(29)49-31-19-40-22-41-33(31)43-20-38(21-43)13-15-42(16-14-38)35(47)32-28-11-10-27(17-25(28)5)45(32)36(48)50-37(6,7)8/h9,12,18-19,22-24,27-28,32H,5,10-11,13-17,20-21H2,1-4,6-8H3/t27-,28+,32-/m0/s1
• InChIKey: OXZXGRKSNJUTKU-NGKQEFFVSA-N
• XLogP: 6.44
• TPSA: 108.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.86
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 174193092) is tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate is C=C1C[C@@H]2CC[C@H]1[C@@H](C(=O)N1CCC3(CC1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(C(C)C)C(C)C)C3)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is OXZXGRKSNJUTKU-NGKQEFFVSA-N. The full InChI is InChI=1S/C38H51FN6O5/c1-23(2)44(24(3)4)34(46)29-18-26(39)9-12-30(29)49-31-19-40-22-41-33(31)43-20-38(21-43)13-15-42(16-14-38)35(47)32-28-11-10-27(17-25(28)5)45(32)36(48)50-37(6,7)8/h9,12,18-19,22-24,27-28,32H,5,10-11,13-17,20-21H2,1-4,6-8H3/t27-,28+,32-/m0/s1.

What are the key properties of tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate?

tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 690.86 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 174193092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).