1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol

C24H36N4O3 — CID 45250211

About 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol

1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol (PubChem CID 45250211) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
• PubChem CID: 45250211
• Molecular Formula: C24H36N4O3
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.28
• IUPAC Name: 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
• SMILES: COc1ccc(CN2CCc3[nH]ncc3C2)cc1OCC(O)CN1CCCCCCC1
• InChI: InChI=1S/C24H36N4O3/c1-30-23-8-7-19(15-28-12-9-22-20(16-28)14-25-26-22)13-24(23)31-18-21(29)17-27-10-5-3-2-4-6-11-27/h7-8,13-14,21,29H,2-6,9-12,15-18H2,1H3,(H,25,26)
• InChIKey: VSZHVCRXPOCOOV-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 73.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol?

The IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol (CID 45250211) is 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol.

What is the SMILES notation for 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol?

The canonical SMILES for 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol is COc1ccc(CN2CCc3[nH]ncc3C2)cc1OCC(O)CN1CCCCCCC1.

What is the InChIKey of 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol?

The InChIKey is VSZHVCRXPOCOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-30-23-8-7-19(15-28-12-9-22-20(16-28)14-25-26-22)13-24(23)31-18-21(29)17-27-10-5-3-2-4-6-11-27/h7-8,13-14,21,29H,2-6,9-12,15-18H2,1H3,(H,25,26).

What are the key properties of 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol?

1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 428.58 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 45250211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).