3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C40H36ClN9O4S — CID 139431573

About 3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 139431573) has the molecular formula C40H36ClN9O4S and a molecular weight of 774.31 g/mol. Its IUPAC name is 3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 139431573
• Molecular Formula: C40H36ClN9O4S
• Molecular Weight: 774.31 g/mol
• Exact Mass: 773.23
• IUPAC Name: 3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• SMILES: Cc1c(C#Cc2cnn(CCCCOc3cccc4nc(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/C40H36ClN9O4S/c1-22-32(55-40-34(22)36(27-11-13-28(41)14-12-27)43-23(2)37-47-46-25(4)50(37)40)16-10-26-20-42-48(21-26)18-5-6-19-54-31-9-7-8-29-35(31)39(53)49(24(3)44-29)30-15-17-33(51)45-38(30)52/h7-9,11-14,20-21,23,30H,5-6,15,17-19H2,1-4H3,(H,45,51,52)/t23-,30?/m0/s1
• InChIKey: VHORQXKFIFFHON-IHOKFDBFSA-N
• XLogP: 5.96
• TPSA: 151.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.31
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 139431573) is 3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1c(C#Cc2cnn(CCCCOc3cccc4nc(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-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is VHORQXKFIFFHON-IHOKFDBFSA-N. The full InChI is InChI=1S/C40H36ClN9O4S/c1-22-32(55-40-34(22)36(27-11-13-28(41)14-12-27)43-23(2)37-47-46-25(4)50(37)40)16-10-26-20-42-48(21-26)18-5-6-19-54-31-9-7-8-29-35(31)39(53)49(24(3)44-29)30-15-17-33(51)45-38(30)52/h7-9,11-14,20-21,23,30H,5-6,15,17-19H2,1-4H3,(H,45,51,52)/t23-,30?/m0/s1.

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

3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 774.31 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[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]butoxy]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 139431573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).