(3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C30H41N3O4 — CID 110064867

About (3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 110064867) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: (3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• PubChem CID: 110064867
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: (3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• SMILES: C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3cccc(OCCN(C)C)c3)CC2)CNC1=O
• InChI: InChI=1S/C30H41N3O4/c1-23-28(34)31-22-30(14-7-6-10-24-9-4-5-13-27(24)37-23)15-17-33(18-16-30)29(35)25-11-8-12-26(21-25)36-20-19-32(2)3/h4-5,8-9,11-13,21,23H,6-7,10,14-20,22H2,1-3H3,(H,31,34)/t23-/m1/s1
• InChIKey: WYNLGZZRGVIQPK-HSZRJFAPSA-N
• XLogP: 4.16
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 110064867) is (3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

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

The canonical SMILES for (3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3cccc(OCCN(C)C)c3)CC2)CNC1=O.

What is the InChIKey of (3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The InChIKey is WYNLGZZRGVIQPK-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-23-28(34)31-22-30(14-7-6-10-24-9-4-5-13-27(24)37-23)15-17-33(18-16-30)29(35)25-11-8-12-26(21-25)36-20-19-32(2)3/h4-5,8-9,11-13,21,23H,6-7,10,14-20,22H2,1-3H3,(H,31,34)/t23-/m1/s1.

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

(3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 507.68 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 110064867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).