12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C45H56N10O6S — CID 161001485

About 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 161001485) has the molecular formula C45H56N10O6S and a molecular weight of 865.07 g/mol. Its IUPAC name is 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 161001485
• Molecular Formula: C45H56N10O6S
• Molecular Weight: 865.07 g/mol
• Exact Mass: 864.41
• IUPAC Name: 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: CCC1CC(OC2CCOCC2)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1C[C@H](OC2CCOCC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
• InChI: InChI=1S/C26H31N5O4S.C19H25N5O2/c1-3-18-14-20(35-19-9-12-34-13-10-19)15-22(18)25-29-28-24-16-27-26-23(31(24)25)8-11-30(26)36(32,33)21-6-4-17(2)5-7-21;1-2-12-9-14(26-13-4-7-25-8-5-13)10-15(12)19-23-22-17-11-21-18-16(24(17)19)3-6-20-18/h4-8,11,16,18-20,22H,3,9-10,12-15H2,1-2H3;3,6,11-15,20H,2,4-5,7-10H2,1H3/t;12-,14+,15+/m.1/s1
• InChIKey: TVXYUKKXULBPKZ-GLDAFCKOSA-N
• XLogP: 7.17
• TPSA: 177.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.07
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 161001485) is 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCC1CC(OC2CCOCC2)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1C[C@H](OC2CCOCC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.

What is the InChIKey of 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is TVXYUKKXULBPKZ-GLDAFCKOSA-N. The full InChI is InChI=1S/C26H31N5O4S.C19H25N5O2/c1-3-18-14-20(35-19-9-12-34-13-10-19)15-22(18)25-29-28-24-16-27-26-23(31(24)25)8-11-30(26)36(32,33)21-6-4-17(2)5-7-21;1-2-12-9-14(26-13-4-7-25-8-5-13)10-15(12)19-23-22-17-11-21-18-16(24(17)19)3-6-20-18/h4-8,11,16,18-20,22H,3,9-10,12-15H2,1-2H3;3,6,11-15,20H,2,4-5,7-10H2,1H3/t;12-,14+,15+/m.1/s1.

What are the key properties of 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 865.07 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 161001485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).