3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile

C34H30ClN7O3S — CID 171527623

About 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile

3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile (PubChem CID 171527623) has the molecular formula C34H30ClN7O3S and a molecular weight of 652.18 g/mol. Its IUPAC name is 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile
• PubChem CID: 171527623
• Molecular Formula: C34H30ClN7O3S
• Molecular Weight: 652.18 g/mol
• Exact Mass: 651.18
• IUPAC Name: 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(C(=O)/C=C/C(=O)c3cccc(C#N)c3)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C34H30ClN7O3S/c1-20-21(2)46-34-31(20)32(24-7-9-26(35)10-8-24)37-27(33-39-38-22(3)42(33)34)18-30(45)41-15-13-40(14-16-41)29(44)12-11-28(43)25-6-4-5-23(17-25)19-36/h4-12,17,27H,13-16,18H2,1-3H3/b12-11+/t27-/m0/s1
• InChIKey: JOLHKTOVGNSEFP-RTHIIRHPSA-N
• XLogP: 5.17
• TPSA: 124.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.18
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile?

The IUPAC name of 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile (CID 171527623) is 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile.

What is the SMILES notation for 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile?

The canonical SMILES for 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(C(=O)/C=C/C(=O)c3cccc(C#N)c3)CC1)c1nnc(C)n1-2.

What is the InChIKey of 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile?

The InChIKey is JOLHKTOVGNSEFP-RTHIIRHPSA-N. The full InChI is InChI=1S/C34H30ClN7O3S/c1-20-21(2)46-34-31(20)32(24-7-9-26(35)10-8-24)37-27(33-39-38-22(3)42(33)34)18-30(45)41-15-13-40(14-16-41)29(44)12-11-28(43)25-6-4-5-23(17-25)19-36/h4-12,17,27H,13-16,18H2,1-3H3/b12-11+/t27-/m0/s1.

What are the key properties of 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile?

3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile has a molecular weight of 652.18 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]-4-oxobut-2-enoyl]benzonitrile is sourced from PubChem (CID 171527623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).