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]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide

C35H37N9O6 — CID 137338596

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]-6-(1,2,4-triazol-4-yl)pyridine-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]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (PubChem CID 137338596) has the molecular formula C35H37N9O6 and a molecular weight of 679.74 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]-6-(1,2,4-triazol-4-yl)pyridine-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]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• PubChem CID: 137338596
• Molecular Formula: C35H37N9O6
• Molecular Weight: 679.74 g/mol
• Exact Mass: 679.29
• 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]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• SMILES: C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(-n3cnnc3)n2)Cc2ccc(cc2)OCCNC(=O)C2(CC2)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C35H37N9O6/c1-22-30(45)41-28(18-23-6-3-2-4-7-23)33(48)43-35(14-15-35)34(49)36-16-17-50-25-12-10-24(11-13-25)19-27(32(47)39-22)42-31(46)26-8-5-9-29(40-26)44-20-37-38-21-44/h2-13,20-22,27-28H,14-19H2,1H3,(H,36,49)(H,39,47)(H,41,45)(H,42,46)(H,43,48)/t22-,27-,28+/m0/s1
• InChIKey: BVKSSJCWZTXOLK-QLCOJLISSA-N
• XLogP: 0.39
• TPSA: 198.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.74
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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]-6-(1,2,4-triazol-4-yl)pyridine-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]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (CID 137338596) 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]-6-(1,2,4-triazol-4-yl)pyridine-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]-6-(1,2,4-triazol-4-yl)pyridine-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]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(-n3cnnc3)n2)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]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?

The InChIKey is BVKSSJCWZTXOLK-QLCOJLISSA-N. The full InChI is InChI=1S/C35H37N9O6/c1-22-30(45)41-28(18-23-6-3-2-4-7-23)33(48)43-35(14-15-35)34(49)36-16-17-50-25-12-10-24(11-13-25)19-27(32(47)39-22)42-31(46)26-8-5-9-29(40-26)44-20-37-38-21-44/h2-13,20-22,27-28H,14-19H2,1H3,(H,36,49)(H,39,47)(H,41,45)(H,42,46)(H,43,48)/t22-,27-,28+/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]-6-(1,2,4-triazol-4-yl)pyridine-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]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide has a molecular weight of 679.74 g/mol, XLogP of 0.39, 5 rotatable bonds, 5 hydrogen bond donors, and 10 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]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 137338596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).