3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H40ClN9O3S — CID 147276685

About 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 147276685) has the molecular formula C42H40ClN9O3S and a molecular weight of 786.36 g/mol. Its IUPAC name is 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 147276685
• Molecular Formula: C42H40ClN9O3S
• Molecular Weight: 786.36 g/mol
• Exact Mass: 785.27
• IUPAC Name: 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1c(C#Cc2cnn(CCCN3CC(Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C42H40ClN9O3S/c1-24-35(56-42-37(24)38(29-9-11-31(43)12-10-29)45-25(2)39-48-47-26(3)52(39)42)14-8-27-19-44-50(22-27)17-5-16-49-20-28(21-49)18-30-6-4-7-32-33(30)23-51(41(32)55)34-13-15-36(53)46-40(34)54/h4,6-7,9-12,19,22,25,28,34H,5,13,15-18,20-21,23H2,1-3H3,(H,46,53,54)/t25-,34?/m0/s1
• InChIKey: CRMRVBQTXZLRLL-VOTTXDMFSA-N
• XLogP: 5.43
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.36
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 147276685) is 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(C#Cc2cnn(CCCN3CC(Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CRMRVBQTXZLRLL-VOTTXDMFSA-N. The full InChI is InChI=1S/C42H40ClN9O3S/c1-24-35(56-42-37(24)38(29-9-11-31(43)12-10-29)45-25(2)39-48-47-26(3)52(39)42)14-8-27-19-44-50(22-27)17-5-16-49-20-28(21-49)18-30-6-4-7-32-33(30)23-51(41(32)55)34-13-15-36(53)46-40(34)54/h4,6-7,9-12,19,22,25,28,34H,5,13,15-18,20-21,23H2,1-3H3,(H,46,53,54)/t25-,34?/m0/s1.

What are the key properties of 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 786.36 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[3-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]propyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 147276685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).