(9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C28H36N2O5 — CID 110069462

About (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 110069462) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• PubChem CID: 110069462
• Molecular Formula: C28H36N2O5
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.26
• IUPAC Name: (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• SMILES: Cc1cccc(C)c1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2
• InChI: InChI=1S/C28H36N2O5/c1-19-7-6-8-20(2)26(19)27(34)30-13-11-28(12-14-30)16-23(32)22(31)15-21-9-4-5-10-24(21)35-17-25(33)29(3)18-28/h4-10,22-23,31-32H,11-18H2,1-3H3/t22-,23+/m0/s1
• InChIKey: AJDKBCHEOLYUTA-XZOQPEGZSA-N
• XLogP: 2.73
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The IUPAC name of (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 110069462) is (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-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 (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The canonical SMILES for (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is Cc1cccc(C)c1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2.

What is the InChIKey of (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The InChIKey is AJDKBCHEOLYUTA-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-19-7-6-8-20(2)26(19)27(34)30-13-11-28(12-14-30)16-23(32)22(31)15-21-9-4-5-10-24(21)35-17-25(33)29(3)18-28/h4-10,22-23,31-32H,11-18H2,1-3H3/t22-,23+/m0/s1.

What are the key properties of (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

(9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 480.61 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 110069462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).