4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one

C27H29N5O2 — CID 167465202

IUPAC4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN(Cc2ccc3cn[nH]c3c2)c2cccc(CN3CCNC(=O)C3)c2)c1
InChIInChI=1S/C27H29N5O2/c1-34-25-7-3-5-21(13-25)17-32(18-22-8-9-23-15-29-30-26(23)14-22)24-6-2-4-20(12-24)16-31-11-10-28-27(33)19-31/h2-9,12-15H,10-11,16-19H2,1H3,(H,28,33)(H,29,30)
InChIKeyBCZSHMUVTOIOTM-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.71
Rot. Bonds8

About 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one

4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one (PubChem CID 167465202) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
PubChem CID167465202
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN(Cc2ccc3cn[nH]c3c2)c2cccc(CN3CCNC(=O)C3)c2)c1
InChIInChI=1S/C27H29N5O2/c1-34-25-7-3-5-21(13-25)17-32(18-22-8-9-23-15-29-30-26(23)14-22)24-6-2-4-20(12-24)16-31-11-10-28-27(33)19-31/h2-9,12-15H,10-11,16-19H2,1H3,(H,28,33)(H,29,30)
InChIKeyBCZSHMUVTOIOTM-UHFFFAOYSA-N
XLogP3.71
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466139
N-(1H-indazol-6-ylmethyl)-N-[(3-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxymethyl)aniline
CID 167465475
4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466092
4-[[4-[N-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylanilino]phenyl]methyl]piperazin-2-one
CID 175547237
1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione
CID 167465943
N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465874
5-[(3-methoxyphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201407
N-(1H-indazol-6-ylmethyl)-N-[(3-methoxyphenyl)methyl]-5-[2-(2-phenylmethoxyethoxy)ethoxymethyl]pyridin-2-amine
CID 167465243
1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one
CID 167465261
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)aniline
CID 167465773
N-[[3-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-2-(piperidin-1-ylmethyl)pyridin-4-amine
CID 167466286

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one (CID 167465202) is 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one is COc1cccc(CN(Cc2ccc3cn[nH]c3c2)c2cccc(CN3CCNC(=O)C3)c2)c1.
What is the InChIKey of 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
The InChIKey is BCZSHMUVTOIOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-34-25-7-3-5-21(13-25)17-32(18-22-8-9-23-15-29-30-26(23)14-22)24-6-2-4-20(12-24)16-31-11-10-28-27(33)19-31/h2-9,12-15H,10-11,16-19H2,1H3,(H,28,33)(H,29,30).
What are the key properties of 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one has a molecular weight of 455.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 167465202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).