5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C33H35N5O5S — CID 175135957

About 5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175135957) has the molecular formula C33H35N5O5S and a molecular weight of 613.74 g/mol. Its IUPAC name is 5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175135957
• Molecular Formula: C33H35N5O5S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.24
• IUPAC Name: 5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C(=O)CCO)C3)sc3c(N)ccc1c23
• InChI: InChI=1S/C33H35N5O5S/c1-18-16-21(43-20-7-3-2-4-8-20)9-10-22(18)33(36)23-11-12-24(34)29-26(23)27(28(35)31(33)41)30(44-29)32(42)37-19-6-5-14-38(17-19)25(40)13-15-39/h2-4,7-12,16,19,28,39H,5-6,13-15,17,34-36H2,1H3,(H,37,42)
• InChIKey: DMTHBTGSAYXHIV-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 174.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	3.47
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-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175135957) is 5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C(=O)CCO)C3)sc3c(N)ccc1c23.

What is the InChIKey of 5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is DMTHBTGSAYXHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5S/c1-18-16-21(43-20-7-3-2-4-8-20)9-10-22(18)33(36)23-11-12-24(34)29-26(23)27(28(35)31(33)41)30(44-29)32(42)37-19-6-5-14-38(17-19)25(40)13-15-39/h2-4,7-12,16,19,28,39H,5-6,13-15,17,34-36H2,1H3,(H,37,42).

What are the key properties of 5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 613.74 g/mol, XLogP of 3.47, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175135957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).