3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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

C29H29N5O2S — CID 129233949

About 3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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 129233949) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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: 129233949
• Molecular Formula: C29H29N5O2S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.20
• IUPAC Name: 3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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: C=C(NC1CCC(NC)C1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
• InChI: InChI=1S/C29H29N5O2S/c1-17-15-22(36-21-7-5-4-6-8-21)11-12-23(17)34-24-13-14-31-28-25(24)26(33-29(34)35)27(37-28)18(2)32-20-10-9-19(16-20)30-3/h4-8,11-15,19-20,30,32H,2,9-10,16H2,1,3H3,(H,33,35)
• InChIKey: MPARGIMWBDZVFR-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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 129233949) is 3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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 C=C(NC1CCC(NC)C1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C.

What is the InChIKey of 3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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 MPARGIMWBDZVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-17-15-22(36-21-7-5-4-6-8-21)11-12-23(17)34-24-13-14-31-28-25(24)26(33-29(34)35)27(37-28)18(2)32-20-10-9-19(16-20)30-3/h4-8,11-15,19-20,30,32H,2,9-10,16H2,1,3H3,(H,33,35).

What are the key properties of 3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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 511.65 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-(methylamino)cyclopentyl]amino]ethenyl]-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 129233949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).