2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride

C24H30ClN7O2 — CID 155772390

About 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride

2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride (PubChem CID 155772390) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
• PubChem CID: 155772390
• Molecular Formula: C24H30ClN7O2
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.21
• IUPAC Name: 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
• SMILES: Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(CNC3CC4CCC(C3)O4)C2)nn1
• InChI: InChI=1S/C24H29N7O2.ClH/c32-23-7-16(17-11-27-28-12-17)1-4-21(23)22-13-26-24(30-29-22)31-6-5-15(14-31)10-25-18-8-19-2-3-20(9-18)33-19;/h1,4,7,11-13,15,18-20,25,32H,2-3,5-6,8-10,14H2,(H,27,28);1H
• InChIKey: VWXXGGKKSICCIY-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 112.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride?

The IUPAC name of 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride (CID 155772390) is 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride.

What is the SMILES notation for 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride?

The canonical SMILES for 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride is Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(CNC3CC4CCC(C3)O4)C2)nn1.

What is the InChIKey of 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride?

The InChIKey is VWXXGGKKSICCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2.ClH/c32-23-7-16(17-11-27-28-12-17)1-4-21(23)22-13-26-24(30-29-22)31-6-5-15(14-31)10-25-18-8-19-2-3-20(9-18)33-19;/h1,4,7,11-13,15,18-20,25,32H,2-3,5-6,8-10,14H2,(H,27,28);1H.

What are the key properties of 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride?

2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride has a molecular weight of 484.00 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride is sourced from PubChem (CID 155772390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).