(9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C28H33N9OS — CID 171070877

About (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 171070877) has the molecular formula C28H33N9OS and a molecular weight of 543.70 g/mol. Its IUPAC name is (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 171070877
• Molecular Formula: C28H33N9OS
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.25
• IUPAC Name: (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: Cc1sc2c(c1C)C(c1ccc(OC3CC4(CCNCC4)C3)cc1)=N[C@H](Cc1nnn(C)n1)c1nnc(C)n1-2
• InChI: InChI=1S/C28H33N9OS/c1-16-17(2)39-27-24(16)25(30-22(13-23-32-35-36(4)34-23)26-33-31-18(3)37(26)27)19-5-7-20(8-6-19)38-21-14-28(15-21)9-11-29-12-10-28/h5-8,21-22,29H,9-15H2,1-4H3/t22-/m1/s1
• InChIKey: SISYAKFYMPIIRM-JOCHJYFZSA-N
• XLogP: 3.82
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 171070877) is (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

What is the SMILES notation for (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1sc2c(c1C)C(c1ccc(OC3CC4(CCNCC4)C3)cc1)=N[C@H](Cc1nnn(C)n1)c1nnc(C)n1-2.

What is the InChIKey of (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is SISYAKFYMPIIRM-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33N9OS/c1-16-17(2)39-27-24(16)25(30-22(13-23-32-35-36(4)34-23)26-33-31-18(3)37(26)27)19-5-7-20(8-6-19)38-21-14-28(15-21)9-11-29-12-10-28/h5-8,21-22,29H,9-15H2,1-4H3/t22-/m1/s1.

What are the key properties of (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

(9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 543.70 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 171070877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).