3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one

C35H44N4O8 — CID 15491071

IUPAC3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one
SMILESCOc1cc(C#CC(=O)N2CCN(CCCN3CCN(C(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C35H44N4O8/c1-42-28-22-26(23-29(43-2)34(28)46-5)8-10-32(40)38-18-14-36(15-19-38)12-7-13-37-16-20-39(21-17-37)33(41)11-9-27-24-30(44-3)35(47-6)31(25-27)45-4/h22-25H,7,12-21H2,1-6H3
InChIKeyDHBJJJNNJOMIIE-UHFFFAOYSA-N
MW648.76 g/mol
LogP1.82
Rot. Bonds10

About 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one

3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one (PubChem CID 15491071) has the molecular formula C35H44N4O8 and a molecular weight of 648.76 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one
PubChem CID15491071
Molecular FormulaC35H44N4O8
Molecular Weight648.76 g/mol
Exact Mass648.32
IUPAC Name3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one
SMILESCOc1cc(C#CC(=O)N2CCN(CCCN3CCN(C(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C35H44N4O8/c1-42-28-22-26(23-29(43-2)34(28)46-5)8-10-32(40)38-18-14-36(15-19-38)12-7-13-37-16-20-39(21-17-37)33(41)11-9-27-24-30(44-3)35(47-6)31(25-27)45-4/h22-25H,7,12-21H2,1-6H3
InChIKeyDHBJJJNNJOMIIE-UHFFFAOYSA-N
XLogP1.82
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.76
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one (CID 15491071) is 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one is COc1cc(C#CC(=O)N2CCN(CCCN3CCN(C(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is DHBJJJNNJOMIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O8/c1-42-28-22-26(23-29(43-2)34(28)46-5)8-10-32(40)38-18-14-36(15-19-38)12-7-13-37-16-20-39(21-17-37)33(41)11-9-27-24-30(44-3)35(47-6)31(25-27)45-4/h22-25H,7,12-21H2,1-6H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one?
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 648.76 g/mol, XLogP of 1.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 15491071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).