tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate

C31H32N6O5S — CID 130475584

About tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 130475584) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 130475584
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: Cc1cc(Oc2ccccc2)cnc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)sc3nccc1c23
• InChI: InChI=1S/C31H32N6O5S/c1-18-15-21(41-20-10-6-5-7-11-20)16-33-26(18)37-22-12-13-32-28-23(22)24(35-29(37)39)25(43-28)27(38)34-19-9-8-14-36(17-19)30(40)42-31(2,3)4/h5-7,10-13,15-16,19H,8-9,14,17H2,1-4H3,(H,34,38)(H,35,39)/t19-/m1/s1
• InChIKey: ZVFFLLOVCNKGTL-LJQANCHMSA-N
• XLogP: 6.60
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (CID 130475584) is tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is Cc1cc(Oc2ccccc2)cnc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)sc3nccc1c23.

What is the InChIKey of tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is ZVFFLLOVCNKGTL-LJQANCHMSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-18-15-21(41-20-10-6-5-7-11-20)16-33-26(18)37-22-12-13-32-28-23(22)24(35-29(37)39)25(43-28)27(38)34-19-9-8-14-36(17-19)30(40)42-31(2,3)4/h5-7,10-13,15-16,19H,8-9,14,17H2,1-4H3,(H,34,38)(H,35,39)/t19-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 130475584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).