1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one

C22H34N2O4 — CID 135116900

About 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one (PubChem CID 135116900) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one
• PubChem CID: 135116900
• Molecular Formula: C22H34N2O4
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.25
• IUPAC Name: 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one
• SMILES: CCC(C(=O)N1CCC2(CC1)OCCc1cc(OC)c(OC)cc12)N(C)CC
• InChI: InChI=1S/C22H34N2O4/c1-6-18(23(3)7-2)21(25)24-11-9-22(10-12-24)17-15-20(27-5)19(26-4)14-16(17)8-13-28-22/h14-15,18H,6-13H2,1-5H3
• InChIKey: HNMGGXHENYWMTH-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one?

The IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one (CID 135116900) is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one.

What is the SMILES notation for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one?

The canonical SMILES for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one is CCC(C(=O)N1CCC2(CC1)OCCc1cc(OC)c(OC)cc12)N(C)CC.

What is the InChIKey of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one?

The InChIKey is HNMGGXHENYWMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-6-18(23(3)7-2)21(25)24-11-9-22(10-12-24)17-15-20(27-5)19(26-4)14-16(17)8-13-28-22/h14-15,18H,6-13H2,1-5H3.

What are the key properties of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one?

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one has a molecular weight of 390.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one is sourced from PubChem (CID 135116900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).