(4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C29H36N2O6 — CID 133071296

About (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133071296) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 133071296
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)COc3ccc4c(c3)OCCO4)CC2)C(=O)N1
• InChI: InChI=1S/C29H36N2O6/c1-21-19-37-24-8-3-2-6-22(24)7-4-5-11-29(28(33)30-21)12-14-31(15-13-29)27(32)20-36-23-9-10-25-26(18-23)35-17-16-34-25/h2-3,6,8-10,18,21H,4-5,7,11-17,19-20H2,1H3,(H,30,33)/t21-/m1/s1
• InChIKey: WPOQAJDAZFETJW-OAQYLSRUSA-N
• XLogP: 3.76
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133071296) is (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)COc3ccc4c(c3)OCCO4)CC2)C(=O)N1.

What is the InChIKey of (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is WPOQAJDAZFETJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-21-19-37-24-8-3-2-6-22(24)7-4-5-11-29(28(33)30-21)12-14-31(15-13-29)27(32)20-36-23-9-10-25-26(18-23)35-17-16-34-25/h2-3,6,8-10,18,21H,4-5,7,11-17,19-20H2,1H3,(H,30,33)/t21-/m1/s1.

What are the key properties of (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

(4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 508.62 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133071296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).