1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone

C30H33N5O3 — CID 118256178

IUPAC1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc(OC3CCOCC3)c3c(N)n[nH]c3c2)cc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H33N5O3/c1-20(36)25-8-7-21(18-27(25)35-13-11-34(12-14-35)23-5-3-2-4-6-23)22-17-26-29(30(31)33-32-26)28(19-22)38-24-9-15-37-16-10-24/h2-8,17-19,24H,9-16H2,1H3,(H3,31,32,33)
InChIKeyCYLWFEBCVOYLRN-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.90
Rot. Bonds6

About 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone

1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone (PubChem CID 118256178) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone
PubChem CID118256178
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc(OC3CCOCC3)c3c(N)n[nH]c3c2)cc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H33N5O3/c1-20(36)25-8-7-21(18-27(25)35-13-11-34(12-14-35)23-5-3-2-4-6-23)22-17-26-29(30(31)33-32-26)28(19-22)38-24-9-15-37-16-10-24/h2-8,17-19,24H,9-16H2,1H3,(H3,31,32,33)
InChIKeyCYLWFEBCVOYLRN-UHFFFAOYSA-N
XLogP4.90
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone with MolForge

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Related Compounds

4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide
CID 118256208
ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
CID 118256254
tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
CID 118256276
N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide
CID 118256211
N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
CID 118256333
6-bromo-4-(1-methylpiperidin-4-yl)oxy-1H-indazol-3-amine
CID 118256128
1-[4-methoxy-2-(oxan-4-yloxy)phenyl]ethanone
CID 82001609
1-(4-amino-2-morpholin-4-ylphenyl)ethanone
CID 134460637
4-methyl-2-(oxan-4-yloxy)benzoic acid
CID 62701923
2-amino-6-(oxan-4-yloxy)benzoic acid
CID 107341552
3-amino-2-(oxan-4-yloxy)benzoic acid
CID 84699973
4-(oxan-4-yloxy)quinoline-2-carboxylic acid
CID 63374463

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone (CID 118256178) is 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone is CC(=O)c1ccc(-c2cc(OC3CCOCC3)c3c(N)n[nH]c3c2)cc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone?
The InChIKey is CYLWFEBCVOYLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-20(36)25-8-7-21(18-27(25)35-13-11-34(12-14-35)23-5-3-2-4-6-23)22-17-26-29(30(31)33-32-26)28(19-22)38-24-9-15-37-16-10-24/h2-8,17-19,24H,9-16H2,1H3,(H3,31,32,33).
What are the key properties of 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone?
1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone has a molecular weight of 511.63 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone is sourced from PubChem (CID 118256178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).