N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide

C36H37N7O6 — CID 137340354

About N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide

N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide (PubChem CID 137340354) has the molecular formula C36H37N7O6 and a molecular weight of 663.74 g/mol. Its IUPAC name is N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide
• PubChem CID: 137340354
• Molecular Formula: C36H37N7O6
• Molecular Weight: 663.74 g/mol
• Exact Mass: 663.28
• IUPAC Name: N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide
• SMILES: C[C@@H]1NC(=O)[C@@H](NC(=O)c2cnc3ccccc3n2)Cc2ccc(cc2)OCCNC(=O)C2(CC2)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C36H37N7O6/c1-22-31(44)41-29(19-23-7-3-2-4-8-23)34(47)43-36(15-16-36)35(48)37-17-18-49-25-13-11-24(12-14-25)20-28(32(45)39-22)42-33(46)30-21-38-26-9-5-6-10-27(26)40-30/h2-14,21-22,28-29H,15-20H2,1H3,(H,37,48)(H,39,45)(H,41,44)(H,42,46)(H,43,47)/t22-,28-,29+/m0/s1
• InChIKey: SOLUEGMATKIFBL-PWUSVURUSA-N
• XLogP: 1.36
• TPSA: 180.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	5
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 N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide (CID 137340354) is N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide is C[C@@H]1NC(=O)[C@@H](NC(=O)c2cnc3ccccc3n2)Cc2ccc(cc2)OCCNC(=O)C2(CC2)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide?

The InChIKey is SOLUEGMATKIFBL-PWUSVURUSA-N. The full InChI is InChI=1S/C36H37N7O6/c1-22-31(44)41-29(19-23-7-3-2-4-8-23)34(47)43-36(15-16-36)35(48)37-17-18-49-25-13-11-24(12-14-25)20-28(32(45)39-22)42-33(46)30-21-38-26-9-5-6-10-27(26)40-30/h2-14,21-22,28-29H,15-20H2,1H3,(H,37,48)(H,39,45)(H,41,44)(H,42,46)(H,43,47)/t22-,28-,29+/m0/s1.

What are the key properties of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide?

N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide has a molecular weight of 663.74 g/mol, XLogP of 1.36, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 137340354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).