3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H47ClN10O3S — CID 166683011

About 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166683011) has the molecular formula C42H47ClN10O3S and a molecular weight of 807.42 g/mol. Its IUPAC name is 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166683011
• Molecular Formula: C42H47ClN10O3S
• Molecular Weight: 807.42 g/mol
• Exact Mass: 806.32
• IUPAC Name: 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1c(C#Cc2cnn(CCN3CCN(Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)sc2c1C(C1CCC(Cl)CC1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C42H47ClN10O3S/c1-25-35(57-42-37(25)38(29-8-10-31(43)11-9-29)45-26(2)39-48-47-27(3)53(39)42)13-7-28-21-44-51(22-28)20-19-49-15-17-50(18-16-49)23-30-5-4-6-32-33(30)24-52(41(32)56)34-12-14-36(54)46-40(34)55/h4-6,21-22,26,29,31,34H,8-12,14-20,23-24H2,1-3H3,(H,46,54,55)/t26-,29?,31?,34?/m0/s1
• InChIKey: NHPZIBJVLICGNH-MUGCMKKRSA-N
• XLogP: 4.78
• TPSA: 133.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.42
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166683011) is 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(C#Cc2cnn(CCN3CCN(Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)sc2c1C(C1CCC(Cl)CC1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NHPZIBJVLICGNH-MUGCMKKRSA-N. The full InChI is InChI=1S/C42H47ClN10O3S/c1-25-35(57-42-37(25)38(29-8-10-31(43)11-9-29)45-26(2)39-48-47-27(3)53(39)42)13-7-28-21-44-51(22-28)20-19-49-15-17-50(18-16-49)23-30-5-4-6-32-33(30)24-52(41(32)56)34-12-14-36(54)46-40(34)55/h4-6,21-22,26,29,31,34H,8-12,14-20,23-24H2,1-3H3,(H,46,54,55)/t26-,29?,31?,34?/m0/s1.

What are the key properties of 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 807.42 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[2-[4-[2-[(9S)-7-(4-chlorocyclohexyl)-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]ethyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166683011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).