9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

C23H27F6N5O6 — CID 118746271

About 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746271) has the molecular formula C23H27F6N5O6 and a molecular weight of 583.49 g/mol. Its IUPAC name is 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746271
• Molecular Formula: C23H27F6N5O6
• Molecular Weight: 583.49 g/mol
• Exact Mass: 583.19
• IUPAC Name: 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N5O2.2C2HF3O2/c1-22-10-7-21-17(22)13-23-8-4-19(5-9-23)15-24(18(25)14-26-19)12-16-3-2-6-20-11-16;2*3-2(4,5)1(6)7/h2-3,6-7,10-11H,4-5,8-9,12-15H2,1H3;2*(H,6,7)
• InChIKey: MIUGADIRDMCCAF-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 118746271) is 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MIUGADIRDMCCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.2C2HF3O2/c1-22-10-7-21-17(22)13-23-8-4-19(5-9-23)15-24(18(25)14-26-19)12-16-3-2-6-20-11-16;2*3-2(4,5)1(6)7/h2-3,6-7,10-11H,4-5,8-9,12-15H2,1H3;2*(H,6,7).

What are the key properties of 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).