5,7,11-triamino-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H37N5O3S — CID 175137523

About 5,7,11-triamino-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175137523) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 5,7,11-triamino-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-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-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175137523
• Molecular Formula: C30H37N5O3S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.26
• IUPAC Name: 5,7,11-triamino-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(OC2CCCC2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23
• InChI: InChI=1S/C30H37N5O3S/c1-16-14-19(38-18-7-3-4-8-18)9-10-20(16)30(33)21-11-12-22(31)26-23(21)24(25(32)28(30)36)27(39-26)29(37)34-17-6-5-13-35(2)15-17/h9-12,14,17-18,25H,3-8,13,15,31-33H2,1-2H3,(H,34,37)
• InChIKey: HLTIVVTUJCJSTM-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 136.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-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-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175137523) is 5,7,11-triamino-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-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-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-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-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(OC2CCCC2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23.

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

The InChIKey is HLTIVVTUJCJSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-16-14-19(38-18-7-3-4-8-18)9-10-20(16)30(33)21-11-12-22(31)26-23(21)24(25(32)28(30)36)27(39-26)29(37)34-17-6-5-13-35(2)15-17/h9-12,14,17-18,25H,3-8,13,15,31-33H2,1-2H3,(H,34,37).

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

5,7,11-triamino-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 547.73 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-7-(4-cyclopentyloxy-2-methylphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175137523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).