[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol

C28H32N8O3 — CID 164854595

About [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol

[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol (PubChem CID 164854595) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol
• PubChem CID: 164854595
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol
• SMILES: CCOc1cc(-c2ccc(N3CCC(CO)(NCc4ccc(OC)nc4)CC3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C28H32N8O3/c1-3-39-21-12-22(26-23-16-32-33-27(23)34-36(26)17-21)20-5-6-24(29-15-20)35-10-8-28(18-37,9-11-35)31-14-19-4-7-25(38-2)30-13-19/h4-7,12-13,15-17,31,37H,3,8-11,14,18H2,1-2H3,(H,33,34)
• InChIKey: HGSQFTGMAIGPON-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 125.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol?

The IUPAC name of [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol (CID 164854595) is [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol.

What is the SMILES notation for [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol?

The canonical SMILES for [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol is CCOc1cc(-c2ccc(N3CCC(CO)(NCc4ccc(OC)nc4)CC3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol?

The InChIKey is HGSQFTGMAIGPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-3-39-21-12-22(26-23-16-32-33-27(23)34-36(26)17-21)20-5-6-24(29-15-20)35-10-8-28(18-37,9-11-35)31-14-19-4-7-25(38-2)30-13-19/h4-7,12-13,15-17,31,37H,3,8-11,14,18H2,1-2H3,(H,33,34).

What are the key properties of [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol?

[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol has a molecular weight of 528.62 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol is sourced from PubChem (CID 164854595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).