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

C31H33N5O4S — CID 175137443

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

5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175137443) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-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-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175137443
• Molecular Formula: C31H33N5O4S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.23
• IUPAC Name: 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: COc1ccccc1Oc1ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCNCC4)sc4c(N)ccc2c34)c(C)c1
• InChI: InChI=1S/C31H33N5O4S/c1-16-15-18(40-23-6-4-3-5-22(23)39-2)7-8-19(16)31(34)20-9-10-21(32)27-24(20)25(26(33)29(31)37)28(41-27)30(38)36-17-11-13-35-14-12-17/h3-10,15,17,26,35H,11-14,32-34H2,1-2H3,(H,36,38)
• InChIKey: OEZOBHYOXHAASH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 154.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	3.86
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-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-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-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175137443) is 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-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-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-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-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COc1ccccc1Oc1ccc(C2(N)C(=O)C(N)c3c(C(=O)NC4CCNCC4)sc4c(N)ccc2c34)c(C)c1.

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

The InChIKey is OEZOBHYOXHAASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-16-15-18(40-23-6-4-3-5-22(23)39-2)7-8-19(16)31(34)20-9-10-21(32)27-24(20)25(26(33)29(31)37)28(41-27)30(38)36-17-11-13-35-14-12-17/h3-10,15,17,26,35H,11-14,32-34H2,1-2H3,(H,36,38).

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

5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 3.86, 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-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175137443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).