4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)

C32H29F12N5O10 — CID 155834498

About 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)

4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 155834498) has the molecular formula C32H29F12N5O10 and a molecular weight of 871.58 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834498
• Molecular Formula: C32H29F12N5O10
• Molecular Weight: 871.58 g/mol
• Exact Mass: 871.17
• IUPAC Name: 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N(Cc2ccncc2)CCOC12CN(Cc1cccnc1)CC2c1cccnc1
• InChI: InChI=1S/C24H25N5O2.4C2HF3O2/c30-23-24(31-12-11-29(23)16-19-5-9-25-10-6-19)18-28(15-20-3-1-7-26-13-20)17-22(24)21-4-2-8-27-14-21;4*3-2(4,5)1(6)7/h1-10,13-14,22H,11-12,15-18H2;4*(H,6,7)
• InChIKey: VWVAZMZTORKKMP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 220.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	871.58
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 155834498) is 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N(Cc2ccncc2)CCOC12CN(Cc1cccnc1)CC2c1cccnc1.

What is the InChIKey of 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is VWVAZMZTORKKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2.4C2HF3O2/c30-23-24(31-12-11-29(23)16-19-5-9-25-10-6-19)18-28(15-20-3-1-7-26-13-20)17-22(24)21-4-2-8-27-14-21;4*3-2(4,5)1(6)7/h1-10,13-14,22H,11-12,15-18H2;4*(H,6,7).

What are the key properties of 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)?

4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 871.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).