3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H44ClN9O3S — CID 166683008

About 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166683008) has the molecular formula C45H44ClN9O3S and a molecular weight of 826.43 g/mol. Its IUPAC name is 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166683008
• Molecular Formula: C45H44ClN9O3S
• Molecular Weight: 826.43 g/mol
• Exact Mass: 825.30
• IUPAC Name: 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1=C(C#Cc2ccc(CN3CCC(CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)SC2=CC1/C(c1ccc(Cl)cc1)=N\[C@@H](C)c1nnc(C)n12
• InChI: InChI=1S/C45H44ClN9O3S/c1-26-35-21-41(55-28(3)51-52-43(55)27(2)49-42(35)31-9-11-32(46)12-10-31)59-39(26)15-8-29-7-13-33(47-22-29)24-53-19-17-30(18-20-53)23-48-37-6-4-5-34-36(37)25-54(45(34)58)38-14-16-40(56)50-44(38)57/h4-7,9-13,21-22,27,30,35,38,48H,14,16-20,23-25H2,1-3H3,(H,50,56,57)/b49-42-/t27-,35?,38?/m0/s1
• InChIKey: IBLLLDLSQTZQQU-MHMARZRGSA-N
• XLogP: 6.77
• TPSA: 137.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.43
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
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-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166683008) is 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1=C(C#Cc2ccc(CN3CCC(CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)SC2=CC1/C(c1ccc(Cl)cc1)=N\[C@@H](C)c1nnc(C)n12.

What is the InChIKey of 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IBLLLDLSQTZQQU-MHMARZRGSA-N. The full InChI is InChI=1S/C45H44ClN9O3S/c1-26-35-21-41(55-28(3)51-52-43(55)27(2)49-42(35)31-9-11-32(46)12-10-31)59-39(26)15-8-29-7-13-33(47-22-29)24-53-19-17-30(18-20-53)23-48-37-6-4-5-34-36(37)25-54(45(34)58)38-14-16-40(56)50-44(38)57/h4-7,9-13,21-22,27,30,35,38,48H,14,16-20,23-25H2,1-3H3,(H,50,56,57)/b49-42-/t27-,35?,38?/m0/s1.

What are the key properties of 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 826.43 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[[5-[2-[(7S)-9-(4-chlorophenyl)-3,7,11-trimethyl-13-thia-2,4,5,8-tetrazatricyclo[8.3.1.02,6]tetradeca-1(14),3,5,8,11-pentaen-12-yl]ethynyl]-2-pyridinyl]methyl]piperidin-4-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166683008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).