tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate

C22H31N5O3 — CID 178108186

About tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate

tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate (PubChem CID 178108186) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
• PubChem CID: 178108186
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
• SMILES: CC1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2c1[nH]c1ncc(N(C)C)nc1c2=O
• InChI: InChI=1S/C22H31N5O3/c1-13-11-22(7-9-27(10-8-22)20(29)30-21(2,3)4)15-16(13)25-19-17(18(15)28)24-14(12-23-19)26(5)6/h12-13H,7-11H2,1-6H3,(H,23,25,28)
• InChIKey: KSXIAQOCIXEDTG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate (CID 178108186) is tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate is CC1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2c1[nH]c1ncc(N(C)C)nc1c2=O.

What is the InChIKey of tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate?

The InChIKey is KSXIAQOCIXEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-13-11-22(7-9-27(10-8-22)20(29)30-21(2,3)4)15-16(13)25-19-17(18(15)28)24-14(12-23-19)26(5)6/h12-13H,7-11H2,1-6H3,(H,23,25,28).

What are the key properties of tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate?

tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178108186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).