5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H30N6O3S — CID 175139261

About 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175139261) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175139261
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Nc1ccc2c3c(c(C(=O)NC4CCCNC4)sc13)C(N)C(=O)C2(N)c1ccc(OC2CCC2)nc1
• InChI: InChI=1S/C26H30N6O3S/c27-17-8-7-16-19-20(23(36-22(17)19)25(34)32-14-3-2-10-30-12-14)21(28)24(33)26(16,29)13-6-9-18(31-11-13)35-15-4-1-5-15/h6-9,11,14-15,21,30H,1-5,10,12,27-29H2,(H,32,34)
• InChIKey: HFOWDUNUAJZWMC-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 158.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175139261) is 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Nc1ccc2c3c(c(C(=O)NC4CCCNC4)sc13)C(N)C(=O)C2(N)c1ccc(OC2CCC2)nc1.

What is the InChIKey of 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is HFOWDUNUAJZWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c27-17-8-7-16-19-20(23(36-22(17)19)25(34)32-14-3-2-10-30-12-14)21(28)24(33)26(16,29)13-6-9-18(31-11-13)35-15-4-1-5-15/h6-9,11,14-15,21,30H,1-5,10,12,27-29H2,(H,32,34).

What are the key properties of 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 2.08, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-N-piperidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175139261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).