(6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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

C37H44N6O7 — CID 137337630

About (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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

(6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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 137337630) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 g/mol. Its IUPAC name is (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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: (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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: 137337630
• Molecular Formula: C37H44N6O7
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.33
• IUPAC Name: (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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: CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)C2(CCN(C(=O)c3cccnc3)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C37H44N6O7/c1-24(2)31-34(46)41-30(22-26-8-5-4-6-9-26)33(45)39-18-21-49-28-11-13-29(14-12-28)50-37(36(48)40-25(3)32(44)42-31)15-19-43(20-16-37)35(47)27-10-7-17-38-23-27/h4-14,17,23-25,30-31H,15-16,18-22H2,1-3H3,(H,39,45)(H,40,48)(H,41,46)(H,42,44)/t25-,30+,31-/m1/s1
• InChIKey: ABIANCSUQQNFFL-SDDUWZMOSA-N
• XLogP: 2.02
• TPSA: 168.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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 (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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 137337630) is (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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 (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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 (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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 CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)C2(CCN(C(=O)c3cccnc3)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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 ABIANCSUQQNFFL-SDDUWZMOSA-N. The full InChI is InChI=1S/C37H44N6O7/c1-24(2)31-34(46)41-30(22-26-8-5-4-6-9-26)33(45)39-18-21-49-28-11-13-29(14-12-28)50-37(36(48)40-25(3)32(44)42-31)15-19-43(20-16-37)35(47)27-10-7-17-38-23-27/h4-14,17,23-25,30-31H,15-16,18-22H2,1-3H3,(H,39,45)(H,40,48)(H,41,46)(H,42,44)/t25-,30+,31-/m1/s1.

What are the key properties of (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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?

(6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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 684.79 g/mol, XLogP of 2.02, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-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 137337630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).