[4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

C24H25N7O3 — CID 57406020

IUPAC[4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-n2cc(-c3n[nH]c4ccc(CN5CC(O)C5)cc34)nn2)cc1)N1CCOCC1
InChIInChI=1S/C24H25N7O3/c32-19-13-29(14-19)12-16-1-6-21-20(11-16)23(27-25-21)22-15-31(28-26-22)18-4-2-17(3-5-18)24(33)30-7-9-34-10-8-30/h1-6,11,15,19,32H,7-10,12-14H2,(H,25,27)
InChIKeySEVYRVKTGQIXLF-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.46
Rot. Bonds5

About [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

[4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 57406020) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID57406020
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name[4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-n2cc(-c3n[nH]c4ccc(CN5CC(O)C5)cc34)nn2)cc1)N1CCOCC1
InChIInChI=1S/C24H25N7O3/c32-19-13-29(14-19)12-16-1-6-21-20(11-16)23(27-25-21)22-15-31(28-26-22)18-4-2-17(3-5-18)24(33)30-7-9-34-10-8-30/h1-6,11,15,19,32H,7-10,12-14H2,(H,25,27)
InChIKeySEVYRVKTGQIXLF-UHFFFAOYSA-N
XLogP1.46
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (CID 57406020) is [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-n2cc(-c3n[nH]c4ccc(CN5CC(O)C5)cc34)nn2)cc1)N1CCOCC1.
What is the InChIKey of [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is SEVYRVKTGQIXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c32-19-13-29(14-19)12-16-1-6-21-20(11-16)23(27-25-21)22-15-31(28-26-22)18-4-2-17(3-5-18)24(33)30-7-9-34-10-8-30/h1-6,11,15,19,32H,7-10,12-14H2,(H,25,27).
What are the key properties of [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
[4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 459.51 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 57406020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).