4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C45H42ClN7O4S — CID 161339594

About 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 161339594) has the molecular formula C45H42ClN7O4S and a molecular weight of 812.40 g/mol. Its IUPAC name is 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 161339594
• Molecular Formula: C45H42ClN7O4S
• Molecular Weight: 812.40 g/mol
• Exact Mass: 811.27
• IUPAC Name: 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: Cc1c(C#Cc2ccc(CN3CCC(COc4cccc5c4CN(C4CCC(=O)CC4=O)C5=O)CC3)cn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C45H42ClN7O4S/c1-26-40(58-45-41(26)42(31-8-10-32(46)11-9-31)48-27(2)43-50-49-28(3)53(43)45)16-13-33-12-7-30(22-47-33)23-51-19-17-29(18-20-51)25-57-39-6-4-5-35-36(39)24-52(44(35)56)37-15-14-34(54)21-38(37)55/h4-12,22,27,29,37H,14-15,17-21,23-25H2,1-3H3/t27-,37?/m0/s1
• InChIKey: VMMJPGVHXXBAPD-YTCZSSRZSA-N
• XLogP: 7.24
• TPSA: 122.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.40
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 161339594) is 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is Cc1c(C#Cc2ccc(CN3CCC(COc4cccc5c4CN(C4CCC(=O)CC4=O)C5=O)CC3)cn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is VMMJPGVHXXBAPD-YTCZSSRZSA-N. The full InChI is InChI=1S/C45H42ClN7O4S/c1-26-40(58-45-41(26)42(31-8-10-32(46)11-9-31)48-27(2)43-50-49-28(3)53(43)45)16-13-33-12-7-30(22-47-33)23-51-19-17-29(18-20-51)25-57-39-6-4-5-35-36(39)24-52(44(35)56)37-15-14-34(54)21-38(37)55/h4-12,22,27,29,37H,14-15,17-21,23-25H2,1-3H3/t27-,37?/m0/s1.

What are the key properties of 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 812.40 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[1-[[6-[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]-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 161339594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).