8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O6 — CID 155861445

About 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861445) has the molecular formula C22H28F6N4O6 and a molecular weight of 558.48 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155861445
• Molecular Formula: C22H28F6N4O6
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.19
• IUPAC Name: 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)C1COC2(CN(Cc3cccnc3)C2)CN1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4O2.2C2HF3O2/c1-19-17(23)16-10-24-18(13-22(16)9-14-4-5-14)11-21(12-18)8-15-3-2-6-20-7-15;2*3-2(4,5)1(6)7/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,19,23);2*(H,6,7)
• InChIKey: DGOFANOZOVCGEA-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155861445) is 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)C1COC2(CN(Cc3cccnc3)C2)CN1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DGOFANOZOVCGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.2C2HF3O2/c1-19-17(23)16-10-24-18(13-22(16)9-14-4-5-14)11-21(12-18)8-15-3-2-6-20-7-15;2*3-2(4,5)1(6)7/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,19,23);2*(H,6,7).

What are the key properties of 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).