10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

C31H36N8O2 — CID 170450980

About 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (PubChem CID 170450980) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

Molecular Properties

• Compound Name: 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
• PubChem CID: 170450980
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
• SMILES: CCOc1cc(-c2ccc(N3CCCC4(CCN(Cc5ccc(OC)nc5)CC4)C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C31H36N8O2/c1-3-41-24-15-25(29-26-18-34-35-30(26)36-39(29)20-24)23-6-7-27(32-17-23)38-12-4-9-31(21-38)10-13-37(14-11-31)19-22-5-8-28(40-2)33-16-22/h5-8,15-18,20H,3-4,9-14,19,21H2,1-2H3,(H,35,36)
• InChIKey: PWHNRSSVRINJJI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 96.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The IUPAC name of 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (CID 170450980) is 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

What is the SMILES notation for 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The canonical SMILES for 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is CCOc1cc(-c2ccc(N3CCCC4(CCN(Cc5ccc(OC)nc5)CC4)C3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The InChIKey is PWHNRSSVRINJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-3-41-24-15-25(29-26-18-34-35-30(26)36-39(29)20-24)23-6-7-27(32-17-23)38-12-4-9-31(21-38)10-13-37(14-11-31)19-22-5-8-28(40-2)33-16-22/h5-8,15-18,20H,3-4,9-14,19,21H2,1-2H3,(H,35,36).

What are the key properties of 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene has a molecular weight of 552.68 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is sourced from PubChem (CID 170450980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).