(6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride

C29H38ClN5O6 — CID 154920234

About (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride

(6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride (PubChem CID 154920234) has the molecular formula C29H38ClN5O6 and a molecular weight of 588.11 g/mol. Its IUPAC name is (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride.

Molecular Properties

• Compound Name: (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride
• PubChem CID: 154920234
• Molecular Formula: C29H38ClN5O6
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.25
• IUPAC Name: (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride
• SMILES: C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)C2(CCNCC2)Oc2ccc(cc2)OCCNC1=O.Cl
• InChI: InChI=1S/C29H37N5O6.ClH/c1-19-25(35)31-16-17-39-22-8-10-23(11-9-22)40-29(12-14-30-15-13-29)28(38)33-20(2)26(36)34-24(27(37)32-19)18-21-6-4-3-5-7-21;/h3-11,19-20,24,30H,12-18H2,1-2H3,(H,31,35)(H,32,37)(H,33,38)(H,34,36);1H/t19-,20-,24-;/m0./s1
• InChIKey: NOBQSBQRKSCFQT-GWCCHDLDSA-N
• XLogP: 0.85
• TPSA: 146.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride?

The IUPAC name of (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride (CID 154920234) is (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride.

What is the SMILES notation for (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride?

The canonical SMILES for (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride is C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)C2(CCNCC2)Oc2ccc(cc2)OCCNC1=O.Cl.

What is the InChIKey of (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride?

The InChIKey is NOBQSBQRKSCFQT-GWCCHDLDSA-N. The full InChI is InChI=1S/C29H37N5O6.ClH/c1-19-25(35)31-16-17-39-22-8-10-23(11-9-22)40-29(12-14-30-15-13-29)28(38)33-20(2)26(36)34-24(27(37)32-19)18-21-6-4-3-5-7-21;/h3-11,19-20,24,30H,12-18H2,1-2H3,(H,31,35)(H,32,37)(H,33,38)(H,34,36);1H/t19-,20-,24-;/m0./s1.

What are the key properties of (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride?

(6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride has a molecular weight of 588.11 g/mol, XLogP of 0.85, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S)-9-benzyl-6,12-dimethylspiro[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;hydrochloride is sourced from PubChem (CID 154920234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).