(4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

C25H31F9N4O8 — CID 155827164

About (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

(4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155827164) has the molecular formula C25H31F9N4O8 and a molecular weight of 686.53 g/mol. Its IUPAC name is (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827164
• Molecular Formula: C25H31F9N4O8
• Molecular Weight: 686.53 g/mol
• Exact Mass: 686.20
• IUPAC Name: (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H]1CN(Cc2ccco2)C[C@@]12COCCN(Cc1nccn1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N4O2.3C2HF3O2/c1-16-10-23(11-17-4-3-8-25-17)14-19(16)13-22(7-9-24-15-19)12-18-20-5-6-21(18)2;3*3-2(4,5)1(6)7/h3-6,8,16H,7,9-15H2,1-2H3;3*(H,6,7)/t16-,19-;;;/m0.../s1
• InChIKey: HRYZIKAMFWBGLJ-COASQJPKSA-N
• XLogP: 3.88
• TPSA: 158.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (CID 155827164) is (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2ccco2)C[C@@]12COCCN(Cc1nccn1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is HRYZIKAMFWBGLJ-COASQJPKSA-N. The full InChI is InChI=1S/C19H28N4O2.3C2HF3O2/c1-16-10-23(11-17-4-3-8-25-17)14-19(16)13-22(7-9-24-15-19)12-18-20-5-6-21(18)2;3*3-2(4,5)1(6)7/h3-6,8,16H,7,9-15H2,1-2H3;3*(H,6,7)/t16-,19-;;;/m0.../s1.

What are the key properties of (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?

(4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 686.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).