tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

C38H49N7O5 — CID 166524998

About tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 166524998) has the molecular formula C38H49N7O5 and a molecular weight of 683.85 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
• PubChem CID: 166524998
• Molecular Formula: C38H49N7O5
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.38
• IUPAC Name: tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](NC(=O)OC(C)(C)C)C3)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)N[C@@H]5C)c(C)n12
• InChI: InChI=1S/C38H49N7O5/c1-22-27-15-13-24-18-30(43(35(24)40-27)17-11-9-7-8-10-12-32(46)39-22)34-23(2)44-31(42-34)19-25(20-33(44)49-6)36(47)45-26-14-16-29(45)28(21-26)41-37(48)50-38(3,4)5/h13,15,18-20,22,26,28-29H,7-12,14,16-17,21H2,1-6H3,(H,39,46)(H,41,48)/t22-,26+,28-,29-/m1/s1
• InChIKey: WCDZBCIGQOTFNI-YETHFFKWSA-N
• XLogP: 6.47
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (CID 166524998) is tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](NC(=O)OC(C)(C)C)C3)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)N[C@@H]5C)c(C)n12.

What is the InChIKey of tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

The InChIKey is WCDZBCIGQOTFNI-YETHFFKWSA-N. The full InChI is InChI=1S/C38H49N7O5/c1-22-27-15-13-24-18-30(43(35(24)40-27)17-11-9-7-8-10-12-32(46)39-22)34-23(2)44-31(42-34)19-25(20-33(44)49-6)36(47)45-26-14-16-29(45)28(21-26)41-37(48)50-38(3,4)5/h13,15,18-20,22,26,28-29H,7-12,14,16-17,21H2,1-6H3,(H,39,46)(H,41,48)/t22-,26+,28-,29-/m1/s1.

What are the key properties of tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 683.85 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R,4S)-7-[5-methoxy-3-methyl-2-[(11R)-11-methyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 166524998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).