2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone

C34H38N6O2S — CID 177319083

About 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone

2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone (PubChem CID 177319083) has the molecular formula C34H38N6O2S and a molecular weight of 594.79 g/mol. Its IUPAC name is 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone.

Molecular Properties

• Compound Name: 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
• PubChem CID: 177319083
• Molecular Formula: C34H38N6O2S
• Molecular Weight: 594.79 g/mol
• Exact Mass: 594.28
• IUPAC Name: 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCC4(CCCN(C(=O)COc5ccccc5)C4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C34H38N6O2S/c1-22-24(3)43-33-30(22)31(35-23(2)32-37-36-25(4)40(32)33)26-11-13-27(14-12-26)38-18-16-34(20-38)15-8-17-39(21-34)29(41)19-42-28-9-6-5-7-10-28/h5-7,9-14,23H,8,15-21H2,1-4H3/t23-,34?/m0/s1
• InChIKey: UDJADPIBZOCLMK-SKBWGGTPSA-N
• XLogP: 6.06
• TPSA: 75.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone?

The IUPAC name of 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone (CID 177319083) is 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone.

What is the SMILES notation for 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone?

The canonical SMILES for 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone is Cc1sc2c(c1C)C(c1ccc(N3CCC4(CCCN(C(=O)COc5ccccc5)C4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone?

The InChIKey is UDJADPIBZOCLMK-SKBWGGTPSA-N. The full InChI is InChI=1S/C34H38N6O2S/c1-22-24(3)43-33-30(22)31(35-23(2)32-37-36-25(4)40(32)33)26-11-13-27(14-12-26)38-18-16-34(20-38)15-8-17-39(21-34)29(41)19-42-28-9-6-5-7-10-28/h5-7,9-14,23H,8,15-21H2,1-4H3/t23-,34?/m0/s1.

What are the key properties of 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone?

2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone has a molecular weight of 594.79 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxy-1-[2-[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]-2,7-diazaspiro[4.5]decan-7-yl]ethanone is sourced from PubChem (CID 177319083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).