5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one

C29H31N5O3S — CID 175146419

About 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one

5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one (PubChem CID 175146419) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one.

Molecular Properties

• Compound Name: 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one
• PubChem CID: 175146419
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one
• SMILES: Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N1CCC(N)C1
• InChI: InChI=1S/C29H31N5O3S/c1-15-13-18(37-17-5-3-2-4-6-17)7-8-19(15)29(33)20-9-10-21(31)25-22(20)23(24(32)27(29)35)26(38-25)28(36)34-12-11-16(30)14-34/h2-10,13,16,23-24,26H,11-12,14,30-33H2,1H3
• InChIKey: HCTKUGONXOXQQO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 150.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	2.60
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-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one?

The IUPAC name of 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one (CID 175146419) is 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one.

What is the SMILES notation for 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one?

The canonical SMILES for 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N1CCC(N)C1.

What is the InChIKey of 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one?

The InChIKey is HCTKUGONXOXQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-15-13-18(37-17-5-3-2-4-6-17)7-8-19(15)29(33)20-9-10-21(31)25-22(20)23(24(32)27(29)35)26(38-25)28(36)34-12-11-16(30)14-34/h2-10,13,16,23-24,26H,11-12,14,30-33H2,1H3.

What are the key properties of 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one?

5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one has a molecular weight of 529.67 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one is sourced from PubChem (CID 175146419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).