3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C26H23N5O3S — CID 129220794

About 3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 129220794) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

• Compound Name: 3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
• PubChem CID: 129220794
• Molecular Formula: C26H23N5O3S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.15
• IUPAC Name: 3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N3CC[C@H](N)C3)sc3nccc1c23
• InChI: InChI=1S/C26H23N5O3S/c1-15-13-18(34-17-5-3-2-4-6-17)7-8-19(15)31-20-9-11-28-24-21(20)22(29-26(31)33)23(35-24)25(32)30-12-10-16(27)14-30/h2-9,11,13,16H,10,12,14,27H2,1H3,(H,29,33)/t16-/m0/s1
• InChIKey: URRLADQQVXLKNL-INIZCTEOSA-N
• XLogP: 5.25
• TPSA: 100.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The IUPAC name of 3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 129220794) is 3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

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

The canonical SMILES for 3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N3CC[C@H](N)C3)sc3nccc1c23.

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

The InChIKey is URRLADQQVXLKNL-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-15-13-18(34-17-5-3-2-4-6-17)7-8-19(15)31-20-9-11-28-24-21(20)22(29-26(31)33)23(35-24)25(32)30-12-10-16(27)14-30/h2-9,11,13,16H,10,12,14,27H2,1H3,(H,29,33)/t16-/m0/s1.

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

3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 485.57 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-aminopyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 129220794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).