3-[(3S)-3-(methylamino)pyrrolidine-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

C27H25N5O3S — CID 129233729

About 3-[(3S)-3-(methylamino)pyrrolidine-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-(methylamino)pyrrolidine-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 129233729) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-[(3S)-3-(methylamino)pyrrolidine-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-(methylamino)pyrrolidine-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: 129233729
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: 3-[(3S)-3-(methylamino)pyrrolidine-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: CN[C@H]1CCN(C(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
• InChI: InChI=1S/C27H25N5O3S/c1-16-14-19(35-18-6-4-3-5-7-18)8-9-20(16)32-21-10-12-29-25-22(21)23(30-27(32)34)24(36-25)26(33)31-13-11-17(15-31)28-2/h3-10,12,14,17,28H,11,13,15H2,1-2H3,(H,30,34)/t17-/m0/s1
• InChIKey: ZGPVHGYQTVWRIQ-KRWDZBQOSA-N
• XLogP: 5.51
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(methylamino)pyrrolidine-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-(methylamino)pyrrolidine-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 129233729) is 3-[(3S)-3-(methylamino)pyrrolidine-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-(methylamino)pyrrolidine-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-(methylamino)pyrrolidine-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 CN[C@H]1CCN(C(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1.

What is the InChIKey of 3-[(3S)-3-(methylamino)pyrrolidine-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 ZGPVHGYQTVWRIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-16-14-19(35-18-6-4-3-5-7-18)8-9-20(16)32-21-10-12-29-25-22(21)23(30-27(32)34)24(36-25)26(33)31-13-11-17(15-31)28-2/h3-10,12,14,17,28H,11,13,15H2,1-2H3,(H,30,34)/t17-/m0/s1.

What are the key properties of 3-[(3S)-3-(methylamino)pyrrolidine-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-(methylamino)pyrrolidine-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 499.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-(methylamino)pyrrolidine-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 129233729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).