(6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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

C37H45N5O8 — CID 137341141

About (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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

(6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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 (PubChem CID 137341141) has the molecular formula C37H45N5O8 and a molecular weight of 687.79 g/mol. Its IUPAC name is (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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.

Molecular Properties

• Compound Name: (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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
• PubChem CID: 137341141
• Molecular Formula: C37H45N5O8
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.33
• IUPAC Name: (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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
• SMILES: COc1ccc(CN2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC3=O)cc1O
• InChI: InChI=1S/C37H45N5O8/c1-24-33(44)38-17-20-49-28-10-12-29(13-11-28)50-37(15-18-42(19-16-37)23-27-9-14-32(48-3)31(43)22-27)36(47)40-25(2)34(45)41-30(35(46)39-24)21-26-7-5-4-6-8-26/h4-14,22,24-25,30,43H,15-21,23H2,1-3H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t24-,25-,30-/m0/s1
• InChIKey: SULPATQUMJFCJN-QRQMUESOSA-N
• XLogP: 2.06
• TPSA: 167.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	2.06
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 (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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?

The IUPAC name of (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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 (CID 137341141) is (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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.

What is the SMILES notation for (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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?

The canonical SMILES for (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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 is COc1ccc(CN2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC3=O)cc1O.

What is the InChIKey of (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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?

The InChIKey is SULPATQUMJFCJN-QRQMUESOSA-N. The full InChI is InChI=1S/C37H45N5O8/c1-24-33(44)38-17-20-49-28-10-12-29(13-11-28)50-37(15-18-42(19-16-37)23-27-9-14-32(48-3)31(43)22-27)36(47)40-25(2)34(45)41-30(35(46)39-24)21-26-7-5-4-6-8-26/h4-14,22,24-25,30,43H,15-21,23H2,1-3H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t24-,25-,30-/m0/s1.

What are the key properties of (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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?

(6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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 has a molecular weight of 687.79 g/mol, XLogP of 2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-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 is sourced from PubChem (CID 137341141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).