1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid)

C₂₇H₃₀F₉N₃O₇ — CID 155858121

About 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid)

1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155858121) has the molecular formula C₂₇H₃₀F₉N₃O₇ and a molecular weight of 679.53 g/mol. Its IUPAC name is 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155858121
• Molecular Formula: C₂₇H₃₀F₉N₃O₇
• Molecular Weight: 679.53 g/mol
• Exact Mass: 679.19
• IUPAC Name: 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CNC2CC3(CCN(C)CC3)Oc3ccccc32)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N3O.3C2HF3O2/c1-16-6-5-7-17(23-16)15-22-19-14-21(10-12-24(2)13-11-21)25-20-9-4-3-8-18(19)20;3*3-2(4,5)1(6)7/h3-9,19,22H,10-15H2,1-2H3;3*(H,6,7)
• InChIKey: LAHGRZYTVWUCKV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 149.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid) (CID 155858121) is 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CNC2CC3(CCN(C)CC3)Oc3ccccc32)n1.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 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is LAHGRZYTVWUCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.3C2HF3O2/c1-16-6-5-7-17(23-16)15-22-19-14-21(10-12-24(2)13-11-21)25-20-9-4-3-8-18(19)20;3*3-2(4,5)1(6)7/h3-9,19,22H,10-15H2,1-2H3;3*(H,6,7).

What are the key properties of 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid)?

1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 679.53 g/mol, XLogP of 5.37, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-methyl-N-[(6-methyl-2-pyridinyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155858121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155858121 — identifiers, structure, computed properties (public domain)

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