2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C27H34N4O2 — CID 70682036

IUPAC2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(C)COc1ccc(CN2CC3(CCN(C(=O)Cc4[nH]nc5ccccc45)CC3)C2)cc1
InChIInChI=1S/C27H34N4O2/c1-20(2)17-33-22-9-7-21(8-10-22)16-30-18-27(19-30)11-13-31(14-12-27)26(32)15-25-23-5-3-4-6-24(23)28-29-25/h3-10,20H,11-19H2,1-2H3,(H,28,29)
InChIKeyXRAFRUABFQKXNA-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.26
Rot. Bonds7

About 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 70682036) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID70682036
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(C)COc1ccc(CN2CC3(CCN(C(=O)Cc4[nH]nc5ccccc45)CC3)C2)cc1
InChIInChI=1S/C27H34N4O2/c1-20(2)17-33-22-9-7-21(8-10-22)16-30-18-27(19-30)11-13-31(14-12-27)26(32)15-25-23-5-3-4-6-24(23)28-29-25/h3-10,20H,11-19H2,1-2H3,(H,28,29)
InChIKeyXRAFRUABFQKXNA-UHFFFAOYSA-N
XLogP4.26
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 70682036) is 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(C)COc1ccc(CN2CC3(CCN(C(=O)Cc4[nH]nc5ccccc45)CC3)C2)cc1.
What is the InChIKey of 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is XRAFRUABFQKXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-20(2)17-33-22-9-7-21(8-10-22)16-30-18-27(19-30)11-13-31(14-12-27)26(32)15-25-23-5-3-4-6-24(23)28-29-25/h3-10,20H,11-19H2,1-2H3,(H,28,29).
What are the key properties of 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 446.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-indazol-3-yl)-1-[2-[[4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 70682036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).