1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

C32H40N2O5 — CID 110065107

About 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (PubChem CID 110065107) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• PubChem CID: 110065107
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• SMILES: COc1ccc2oc(C(=O)N3CCC4(CCCCc5ccccc5OCCCC(=O)N(C)C4)CC3)c(C)c2c1
• InChI: InChI=1S/C32H40N2O5/c1-23-26-21-25(37-3)13-14-28(26)39-30(23)31(36)34-18-16-32(17-19-34)15-7-6-10-24-9-4-5-11-27(24)38-20-8-12-29(35)33(2)22-32/h4-5,9,11,13-14,21H,6-8,10,12,15-20,22H2,1-3H3
• InChIKey: MTUOHLHTDYTYLF-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The IUPAC name of 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (CID 110065107) is 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

What is the SMILES notation for 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The canonical SMILES for 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is COc1ccc2oc(C(=O)N3CCC4(CCCCc5ccccc5OCCCC(=O)N(C)C4)CC3)c(C)c2c1.

What is the InChIKey of 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The InChIKey is MTUOHLHTDYTYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-23-26-21-25(37-3)13-14-28(26)39-30(23)31(36)34-18-16-32(17-19-34)15-7-6-10-24-9-4-5-11-27(24)38-20-8-12-29(35)33(2)22-32/h4-5,9,11,13-14,21H,6-8,10,12,15-20,22H2,1-3H3.

What are the key properties of 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one has a molecular weight of 532.68 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is sourced from PubChem (CID 110065107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).