3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C41H34ClN9O3S — CID 139431638

About 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 139431638) has the molecular formula C41H34ClN9O3S and a molecular weight of 768.30 g/mol. Its IUPAC name is 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 139431638
• Molecular Formula: C41H34ClN9O3S
• Molecular Weight: 768.30 g/mol
• Exact Mass: 767.22
• IUPAC Name: 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• SMILES: Cc1c(C#Cc2cnn(CCCC#Cc3cccc4nc(C)n(C5CCC(=O)NC5=O)c(=O)c34)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C41H34ClN9O3S/c1-23-33(55-41-35(23)37(29-13-15-30(42)16-14-29)44-24(2)38-48-47-26(4)51(38)41)18-12-27-21-43-49(22-27)20-7-5-6-9-28-10-8-11-31-36(28)40(54)50(25(3)45-31)32-17-19-34(52)46-39(32)53/h8,10-11,13-16,21-22,24,32H,5,7,17,19-20H2,1-4H3,(H,46,52,53)/t24-,32?/m0/s1
• InChIKey: NIOWAZNOUCTQFV-RUBXLXHKSA-N
• XLogP: 5.94
• TPSA: 141.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.30
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 139431638) is 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1c(C#Cc2cnn(CCCC#Cc3cccc4nc(C)n(C5CCC(=O)NC5=O)c(=O)c34)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is NIOWAZNOUCTQFV-RUBXLXHKSA-N. The full InChI is InChI=1S/C41H34ClN9O3S/c1-23-33(55-41-35(23)37(29-13-15-30(42)16-14-29)44-24(2)38-48-47-26(4)51(38)41)18-12-27-21-43-49(22-27)20-7-5-6-9-28-10-8-11-31-36(28)40(54)50(25(3)45-31)32-17-19-34(52)46-39(32)53/h8,10-11,13-16,21-22,24,32H,5,7,17,19-20H2,1-4H3,(H,46,52,53)/t24-,32?/m0/s1.

What are the key properties of 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 768.30 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[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]pent-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 139431638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).