[4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone

C47H53N5O8 — CID 18770400

IUPAC[4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
SMILESCOc1cc(-c2ccc(C(=O)N3CCN(Cc4cccc(CN5CCN(C(=O)c6ccc(-c7cc(OC)c(OC)c(OC)c7)cc6)CC5)n4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C47H53N5O8/c1-55-40-26-36(27-41(56-2)44(40)59-5)32-10-14-34(15-11-32)46(53)51-22-18-49(19-23-51)30-38-8-7-9-39(48-38)31-50-20-24-52(25-21-50)47(54)35-16-12-33(13-17-35)37-28-42(57-3)45(60-6)43(29-37)58-4/h7-17,26-29H,18-25,30-31H2,1-6H3
InChIKeySSISMKYXGFLNFY-UHFFFAOYSA-N
MW815.97 g/mol
LogP6.38
Rot. Bonds14

About [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone

[4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone (PubChem CID 18770400) has the molecular formula C47H53N5O8 and a molecular weight of 815.97 g/mol. Its IUPAC name is [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
PubChem CID18770400
Molecular FormulaC47H53N5O8
Molecular Weight815.97 g/mol
Exact Mass815.39
IUPAC Name[4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
SMILESCOc1cc(-c2ccc(C(=O)N3CCN(Cc4cccc(CN5CCN(C(=O)c6ccc(-c7cc(OC)c(OC)c(OC)c7)cc6)CC5)n4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C47H53N5O8/c1-55-40-26-36(27-41(56-2)44(40)59-5)32-10-14-34(15-11-32)46(53)51-22-18-49(19-23-51)30-38-8-7-9-39(48-38)31-50-20-24-52(25-21-50)47(54)35-16-12-33(13-17-35)37-28-42(57-3)45(60-6)43(29-37)58-4/h7-17,26-29H,18-25,30-31H2,1-6H3
InChIKeySSISMKYXGFLNFY-UHFFFAOYSA-N
XLogP6.38
TPSA115.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.97
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone with MolForge

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Related Compounds

[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 38470437
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
oxalic acid;(4-phenylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366111
[4-[(6-fluoro-4-methoxyquinolin-2-yl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 171342416
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
[4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid
CID 10373456
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366596
(3,4-dimethoxyphenyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30463113

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone?
The IUPAC name of [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone (CID 18770400) is [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone.
What is the SMILES notation for [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone?
The canonical SMILES for [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone is COc1cc(-c2ccc(C(=O)N3CCN(Cc4cccc(CN5CCN(C(=O)c6ccc(-c7cc(OC)c(OC)c(OC)c7)cc6)CC5)n4)CC3)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone?
The InChIKey is SSISMKYXGFLNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N5O8/c1-55-40-26-36(27-41(56-2)44(40)59-5)32-10-14-34(15-11-32)46(53)51-22-18-49(19-23-51)30-38-8-7-9-39(48-38)31-50-20-24-52(25-21-50)47(54)35-16-12-33(13-17-35)37-28-42(57-3)45(60-6)43(29-37)58-4/h7-17,26-29H,18-25,30-31H2,1-6H3.
What are the key properties of [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone?
[4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone has a molecular weight of 815.97 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone is sourced from PubChem (CID 18770400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).