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-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide

C37H44N6O7 — CID 137338654

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-ethyl-1,5-dimethyl-2-oxopyridine-3-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-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide (PubChem CID 137338654) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 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-ethyl-1,5-dimethyl-2-oxopyridine-3-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-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• PubChem CID: 137338654
• Molecular Formula: C37H44N6O7
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.33
• 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-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• SMILES: CCc1c(C)cc(C(=O)N[C@H]2Cc3ccc(cc3)OCCNC(=O)C3(CC3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](C)NC2=O)c(=O)n1C
• InChI: InChI=1S/C37H44N6O7/c1-5-30-22(2)19-27(35(48)43(30)4)32(45)41-28-21-25-11-13-26(14-12-25)50-18-17-38-36(49)37(15-16-37)42-34(47)29(20-24-9-7-6-8-10-24)40-31(44)23(3)39-33(28)46/h6-14,19,23,28-29H,5,15-18,20-21H2,1-4H3,(H,38,49)(H,39,46)(H,40,44)(H,41,45)(H,42,47)/t23-,28-,29+/m0/s1
• InChIKey: UAJIAXQOBRPPMI-WTWMYVDVSA-N
• XLogP: 0.99
• TPSA: 176.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	0.99
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]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-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-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide (CID 137338654) 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-ethyl-1,5-dimethyl-2-oxopyridine-3-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-ethyl-1,5-dimethyl-2-oxopyridine-3-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-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide is CCc1c(C)cc(C(=O)N[C@H]2Cc3ccc(cc3)OCCNC(=O)C3(CC3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](C)NC2=O)c(=O)n1C.

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-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide?

The InChIKey is UAJIAXQOBRPPMI-WTWMYVDVSA-N. The full InChI is InChI=1S/C37H44N6O7/c1-5-30-22(2)19-27(35(48)43(30)4)32(45)41-28-21-25-11-13-26(14-12-25)50-18-17-38-36(49)37(15-16-37)42-34(47)29(20-24-9-7-6-8-10-24)40-31(44)23(3)39-33(28)46/h6-14,19,23,28-29H,5,15-18,20-21H2,1-4H3,(H,38,49)(H,39,46)(H,40,44)(H,41,45)(H,42,47)/t23-,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]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-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-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide has a molecular weight of 684.79 g/mol, XLogP of 0.99, 5 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]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 137338654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).