tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate

C31H43N7O4 — CID 151793262

About tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate (PubChem CID 151793262) has the molecular formula C31H43N7O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 151793262
• Molecular Formula: C31H43N7O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.34
• IUPAC Name: tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate
• SMILES: COc1cc(CN(C)C(=O)OC(C)(C)C)cc(-c2noc(N3CCN(C)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1
• InChI: InChI=1S/C31H43N7O4/c1-22-16-25(8-11-32-22)37-12-9-31(10-13-37)21-38(15-14-36(31)6)28-33-27(34-42-28)24-17-23(18-26(19-24)40-7)20-35(5)29(39)41-30(2,3)4/h8,11,16-19H,9-10,12-15,20-21H2,1-7H3
• InChIKey: RXBIPESMPODDGJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 100.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate (CID 151793262) is tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate is COc1cc(CN(C)C(=O)OC(C)(C)C)cc(-c2noc(N3CCN(C)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1.

What is the InChIKey of tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate?

The InChIKey is RXBIPESMPODDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O4/c1-22-16-25(8-11-32-22)37-12-9-31(10-13-37)21-38(15-14-36(31)6)28-33-27(34-42-28)24-17-23(18-26(19-24)40-7)20-35(5)29(39)41-30(2,3)4/h8,11,16-19H,9-10,12-15,20-21H2,1-7H3.

What are the key properties of tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate?

tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 577.73 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-methoxy-5-[5-[1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 151793262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).