[4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone

C42H50N4O6 — CID 142839476

IUPAC[4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone
SMILESCOc1cc(OC)cc(-c2ccc(C(=O)N3CCN(CCCN4CCN(C(=O)c5ccc(-c6cc(OC)c(C)c(OC)c6)cc5)CC4)CC3)cc2)c1
InChIInChI=1S/C42H50N4O6/c1-30-39(51-4)27-36(28-40(30)52-5)32-9-13-34(14-10-32)42(48)46-23-19-44(20-24-46)16-6-15-43-17-21-45(22-18-43)41(47)33-11-7-31(8-12-33)35-25-37(49-2)29-38(26-35)50-3/h7-14,25-29H,6,15-24H2,1-5H3
InChIKeyCUTRNWWJEYWNPJ-UHFFFAOYSA-N
MW706.88 g/mol
LogP5.97
Rot. Bonds12

About [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone

[4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone (PubChem CID 142839476) has the molecular formula C42H50N4O6 and a molecular weight of 706.88 g/mol. Its IUPAC name is [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone
PubChem CID142839476
Molecular FormulaC42H50N4O6
Molecular Weight706.88 g/mol
Exact Mass706.37
IUPAC Name[4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone
SMILESCOc1cc(OC)cc(-c2ccc(C(=O)N3CCN(CCCN4CCN(C(=O)c5ccc(-c6cc(OC)c(C)c(OC)c6)cc5)CC4)CC3)cc2)c1
InChIInChI=1S/C42H50N4O6/c1-30-39(51-4)27-36(28-40(30)52-5)32-9-13-34(14-10-32)42(48)46-23-19-44(20-24-46)16-6-15-43-17-21-45(22-18-43)41(47)33-11-7-31(8-12-33)35-25-37(49-2)29-38(26-35)50-3/h7-14,25-29H,6,15-24H2,1-5H3
InChIKeyCUTRNWWJEYWNPJ-UHFFFAOYSA-N
XLogP5.97
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[3-[4-[4-(3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethyl-3-methoxy-5-methylphenyl)phenyl]methanone
CID 142839474
[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
[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
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
(3,4-dimethoxyphenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073794
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823
[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
(3,4-dimethoxyphenyl)-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571415
[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-propylpiperazin-1-yl)methanone
CID 46092149
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
[4-(3-aminopropyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 28705903
[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 997986

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone?
The IUPAC name of [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone (CID 142839476) is [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone.
What is the SMILES notation for [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone?
The canonical SMILES for [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone is COc1cc(OC)cc(-c2ccc(C(=O)N3CCN(CCCN4CCN(C(=O)c5ccc(-c6cc(OC)c(C)c(OC)c6)cc5)CC4)CC3)cc2)c1.
What is the InChIKey of [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone?
The InChIKey is CUTRNWWJEYWNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O6/c1-30-39(51-4)27-36(28-40(30)52-5)32-9-13-34(14-10-32)42(48)46-23-19-44(20-24-46)16-6-15-43-17-21-45(22-18-43)41(47)33-11-7-31(8-12-33)35-25-37(49-2)29-38(26-35)50-3/h7-14,25-29H,6,15-24H2,1-5H3.
What are the key properties of [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone?
[4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone has a molecular weight of 706.88 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[4-(3,5-dimethoxy-4-methylphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(3,5-dimethoxyphenyl)phenyl]methanone is sourced from PubChem (CID 142839476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).