4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O7 — CID 171696100

About 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)

4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696100) has the molecular formula C23H24F6N4O7 and a molecular weight of 582.45 g/mol. Its IUPAC name is 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171696100
• Molecular Formula: C23H24F6N4O7
• Molecular Weight: 582.45 g/mol
• Exact Mass: 582.15
• IUPAC Name: 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(COCCN(Cc3cccnc3)C2)CN1c1ccccn1
• InChI: InChI=1S/C19H22N4O3.2C2HF3O2/c24-18-12-26-19(14-23(18)17-5-1-2-7-21-17)13-22(8-9-25-15-19)11-16-4-3-6-20-10-16;2*3-2(4,5)1(6)7/h1-7,10H,8-9,11-15H2;2*(H,6,7)
• InChIKey: DGAINIIKQODBHW-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 142.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.45
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 171696100) is 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(COCCN(Cc3cccnc3)C2)CN1c1ccccn1.

What is the InChIKey of 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DGAINIIKQODBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.2C2HF3O2/c24-18-12-26-19(14-23(18)17-5-1-2-7-21-17)13-22(8-9-25-15-19)11-16-4-3-6-20-10-16;2*3-2(4,5)1(6)7/h1-7,10H,8-9,11-15H2;2*(H,6,7).

What are the key properties of 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?

4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).