(9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone

C36H42N6O8 — CID 137336874

About (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone

(9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone (PubChem CID 137336874) has the molecular formula C36H42N6O8 and a molecular weight of 686.77 g/mol. Its IUPAC name is (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone.

Molecular Properties

• Compound Name: (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
• PubChem CID: 137336874
• Molecular Formula: C36H42N6O8
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.31
• IUPAC Name: (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
• SMILES: C[C@@H]1NC(=O)C([C@@H](C)O)NC(=O)C2(CCN(C(=O)c3ccccn3)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C36H42N6O8/c1-23-31(44)40-29(22-25-8-4-3-5-9-25)32(45)38-18-21-49-26-11-13-27(14-12-26)50-36(35(48)41-30(24(2)43)33(46)39-23)15-19-42(20-16-36)34(47)28-10-6-7-17-37-28/h3-14,17,23-24,29-30,43H,15-16,18-22H2,1-2H3,(H,38,45)(H,39,46)(H,40,44)(H,41,48)/t23-,24+,29-,30?/m0/s1
• InChIKey: SLWCIMIGLQYMTE-HANOMFOESA-N
• XLogP: 0.74
• TPSA: 188.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?

The IUPAC name of (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone (CID 137336874) is (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone.

What is the SMILES notation for (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?

The canonical SMILES for (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone is C[C@@H]1NC(=O)C([C@@H](C)O)NC(=O)C2(CCN(C(=O)c3ccccn3)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?

The InChIKey is SLWCIMIGLQYMTE-HANOMFOESA-N. The full InChI is InChI=1S/C36H42N6O8/c1-23-31(44)40-29(22-25-8-4-3-5-9-25)32(45)38-18-21-49-26-11-13-27(14-12-26)50-36(35(48)41-30(24(2)43)33(46)39-23)15-19-42(20-16-36)34(47)28-10-6-7-17-37-28/h3-14,17,23-24,29-30,43H,15-16,18-22H2,1-2H3,(H,38,45)(H,39,46)(H,40,44)(H,41,48)/t23-,24+,29-,30?/m0/s1.

What are the key properties of (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?

(9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone has a molecular weight of 686.77 g/mol, XLogP of 0.74, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone is sourced from PubChem (CID 137336874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).