4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one

C26H24ClN5O2S — CID 144540656

About 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one

4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one (PubChem CID 144540656) has the molecular formula C26H24ClN5O2S and a molecular weight of 506.03 g/mol. Its IUPAC name is 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one.

Molecular Properties

• Compound Name: 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one
• PubChem CID: 144540656
• Molecular Formula: C26H24ClN5O2S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.13
• IUPAC Name: 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1C3CC(=O)C4(C3)CC14)c1nnc(C)n1-2
• InChI: InChI=1S/C26H24ClN5O2S/c1-12-13(2)35-25-22(12)23(15-4-6-16(27)7-5-15)28-18(24-30-29-14(3)31(24)25)9-21(34)32-17-8-20(33)26(10-17)11-19(26)32/h4-7,17-19H,8-11H2,1-3H3/t17?,18-,19?,26?/m0/s1
• InChIKey: LBMASODBVUUFTF-GNHAXWISSA-N
• XLogP: 4.52
• TPSA: 80.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one?

The IUPAC name of 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one (CID 144540656) is 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one.

What is the SMILES notation for 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one?

The canonical SMILES for 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1C3CC(=O)C4(C3)CC14)c1nnc(C)n1-2.

What is the InChIKey of 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one?

The InChIKey is LBMASODBVUUFTF-GNHAXWISSA-N. The full InChI is InChI=1S/C26H24ClN5O2S/c1-12-13(2)35-25-22(12)23(15-4-6-16(27)7-5-15)28-18(24-30-29-14(3)31(24)25)9-21(34)32-17-8-20(33)26(10-17)11-19(26)32/h4-7,17-19H,8-11H2,1-3H3/t17?,18-,19?,26?/m0/s1.

What are the key properties of 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one?

4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one has a molecular weight of 506.03 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-4-azatricyclo[3.2.1.01,3]octan-7-one is sourced from PubChem (CID 144540656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).