(4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone

C34H39N7OS — CID 177319407

About (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone

(4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone (PubChem CID 177319407) has the molecular formula C34H39N7OS and a molecular weight of 593.80 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone
• PubChem CID: 177319407
• Molecular Formula: C34H39N7OS
• Molecular Weight: 593.80 g/mol
• Exact Mass: 593.29
• IUPAC Name: (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C34H39N7OS/c1-22-24(3)43-34-30(22)31(35-23(2)32-37-36-25(4)41(32)34)26-10-12-29(13-11-26)38-16-14-27(15-17-38)33(42)40-20-18-39(19-21-40)28-8-6-5-7-9-28/h5-13,23,27H,14-21H2,1-4H3/t23-/m0/s1
• InChIKey: PQTVDVWSDRLCHE-QHCPKHFHSA-N
• XLogP: 5.73
• TPSA: 69.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.80
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone?

The IUPAC name of (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone (CID 177319407) is (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone.

What is the SMILES notation for (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone?

The canonical SMILES for (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone is Cc1sc2c(c1C)C(c1ccc(N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone?

The InChIKey is PQTVDVWSDRLCHE-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H39N7OS/c1-22-24(3)43-34-30(22)31(35-23(2)32-37-36-25(4)41(32)34)26-10-12-29(13-11-26)38-16-14-27(15-17-38)33(42)40-20-18-39(19-21-40)28-8-6-5-7-9-28/h5-13,23,27H,14-21H2,1-4H3/t23-/m0/s1.

What are the key properties of (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone?

(4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone has a molecular weight of 593.80 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone is sourced from PubChem (CID 177319407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).