5,7,11-triamino-7-[4-methyl-6-(2-methylpropoxy)-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

C27H34N6O3S — CID 175141202

About 5,7,11-triamino-7-[4-methyl-6-(2-methylpropoxy)-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-[4-methyl-6-(2-methylpropoxy)-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 175141202) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is 5,7,11-triamino-7-[4-methyl-6-(2-methylpropoxy)-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-[4-methyl-6-(2-methylpropoxy)-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: 175141202
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: 5,7,11-triamino-7-[4-methyl-6-(2-methylpropoxy)-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: Cc1cc(OCC(C)C)ncc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCNC3)sc3c(N)ccc1c23
• InChI: InChI=1S/C27H34N6O3S/c1-13(2)12-36-19-9-14(3)17(11-32-19)27(30)16-6-7-18(28)23-20(16)21(22(29)25(27)34)24(37-23)26(35)33-15-5-4-8-31-10-15/h6-7,9,11,13,15,22,31H,4-5,8,10,12,28-30H2,1-3H3,(H,33,35)
• InChIKey: YTCXZKDJEPRARR-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 158.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	2.49
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-[4-methyl-6-(2-methylpropoxy)-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-[4-methyl-6-(2-methylpropoxy)-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 175141202) is 5,7,11-triamino-7-[4-methyl-6-(2-methylpropoxy)-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-[4-methyl-6-(2-methylpropoxy)-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-[4-methyl-6-(2-methylpropoxy)-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 Cc1cc(OCC(C)C)ncc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCNC3)sc3c(N)ccc1c23.

What is the InChIKey of 5,7,11-triamino-7-[4-methyl-6-(2-methylpropoxy)-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 YTCXZKDJEPRARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-13(2)12-36-19-9-14(3)17(11-32-19)27(30)16-6-7-18(28)23-20(16)21(22(29)25(27)34)24(37-23)26(35)33-15-5-4-8-31-10-15/h6-7,9,11,13,15,22,31H,4-5,8,10,12,28-30H2,1-3H3,(H,33,35).

What are the key properties of 5,7,11-triamino-7-[4-methyl-6-(2-methylpropoxy)-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-[4-methyl-6-(2-methylpropoxy)-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 522.68 g/mol, XLogP of 2.49, 6 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-[4-methyl-6-(2-methylpropoxy)-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 175141202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).