2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C30H35F6N3O7 — CID 155862593

About 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862593) has the molecular formula C30H35F6N3O7 and a molecular weight of 663.61 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155862593
• Molecular Formula: C30H35F6N3O7
• Molecular Weight: 663.61 g/mol
• Exact Mass: 663.24
• IUPAC Name: 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1cccnc1)CC1CCC2(CN(C(=O)Cc3ccc4c(c3)CCCO4)C2)OC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33N3O3.2C2HF3O2/c1-28(15-21-4-2-10-27-14-21)16-22-8-9-26(32-17-22)18-29(19-26)25(30)13-20-6-7-24-23(12-20)5-3-11-31-24;2*3-2(4,5)1(6)7/h2,4,6-7,10,12,14,22H,3,5,8-9,11,13,15-19H2,1H3;2*(H,6,7)
• InChIKey: NPXRKRTWAGTDGW-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155862593) is 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cccnc1)CC1CCC2(CN(C(=O)Cc3ccc4c(c3)CCCO4)C2)OC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NPXRKRTWAGTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.2C2HF3O2/c1-28(15-21-4-2-10-27-14-21)16-22-8-9-26(32-17-22)18-29(19-26)25(30)13-20-6-7-24-23(12-20)5-3-11-31-24;2*3-2(4,5)1(6)7/h2,4,6-7,10,12,14,22H,3,5,8-9,11,13,15-19H2,1H3;2*(H,6,7).

What are the key properties of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 663.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).