(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O5 — CID 155852093

About (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852093) has the molecular formula C21H25F6N3O5 and a molecular weight of 513.44 g/mol. Its IUPAC name is (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852093
• Molecular Formula: C21H25F6N3O5
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.17
• IUPAC Name: (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CC[C@]2(CN(Cc3cccnc3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N3O.2C2HF3O2/c1-3-8-20-9-6-17(16(20)21)13-19(11-14(17)2)12-15-5-4-7-18-10-15;2*3-2(4,5)1(6)7/h3-5,7,10,14H,1,6,8-9,11-13H2,2H3;2*(H,6,7)/t14-,17-;;/m1../s1
• InChIKey: ZXQZTTJPBUNLKZ-LVVRIOTCSA-N
• XLogP: 3.20
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155852093) is (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is C=CCN1CC[C@]2(CN(Cc3cccnc3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZXQZTTJPBUNLKZ-LVVRIOTCSA-N. The full InChI is InChI=1S/C17H23N3O.2C2HF3O2/c1-3-8-20-9-6-17(16(20)21)13-19(11-14(17)2)12-15-5-4-7-18-10-15;2*3-2(4,5)1(6)7/h3-5,7,10,14H,1,6,8-9,11-13H2,2H3;2*(H,6,7)/t14-,17-;;/m1../s1.

What are the key properties of (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 513.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).