4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine

C49H75N5O5 — CID 146548417

IUPAC4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine
SMILESCOCCCN1CCN(c2ccc(C)cc2)C(C(COc2ccc(C)c(-c3cc(OCCOCCN4CCC(C)CC4)ccc3C)c2)OCCCN2CCN(C)CC2)C1
InChIInChI=1S/C49H75N5O5/c1-39-9-13-43(14-10-39)54-28-27-53(20-7-30-55-6)37-48(54)49(58-31-8-19-51-25-23-50(5)24-26-51)38-59-45-16-12-42(4)47(36-45)46-35-44(15-11-41(46)3)57-34-33-56-32-29-52-21-17-40(2)18-22-52/h9-16,35-36,40,48-49H,7-8,17-34,37-38H2,1-6H3
InChIKeyINIUQGYPTKOAGB-UHFFFAOYSA-N
MW814.17 g/mol
LogP7.03
Rot. Bonds22

About 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine

4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine (PubChem CID 146548417) has the molecular formula C49H75N5O5 and a molecular weight of 814.17 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine
PubChem CID146548417
Molecular FormulaC49H75N5O5
Molecular Weight814.17 g/mol
Exact Mass813.58
IUPAC Name4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine
SMILESCOCCCN1CCN(c2ccc(C)cc2)C(C(COc2ccc(C)c(-c3cc(OCCOCCN4CCC(C)CC4)ccc3C)c2)OCCCN2CCN(C)CC2)C1
InChIInChI=1S/C49H75N5O5/c1-39-9-13-43(14-10-39)54-28-27-53(20-7-30-55-6)37-48(54)49(58-31-8-19-51-25-23-50(5)24-26-51)38-59-45-16-12-42(4)47(36-45)46-35-44(15-11-41(46)3)57-34-33-56-32-29-52-21-17-40(2)18-22-52/h9-16,35-36,40,48-49H,7-8,17-34,37-38H2,1-6H3
InChIKeyINIUQGYPTKOAGB-UHFFFAOYSA-N
XLogP7.03
TPSA62.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.17
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine?
The IUPAC name of 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine (CID 146548417) is 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine.
What is the SMILES notation for 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine?
The canonical SMILES for 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine is COCCCN1CCN(c2ccc(C)cc2)C(C(COc2ccc(C)c(-c3cc(OCCOCCN4CCC(C)CC4)ccc3C)c2)OCCCN2CCN(C)CC2)C1.
What is the InChIKey of 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine?
The InChIKey is INIUQGYPTKOAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H75N5O5/c1-39-9-13-43(14-10-39)54-28-27-53(20-7-30-55-6)37-48(54)49(58-31-8-19-51-25-23-50(5)24-26-51)38-59-45-16-12-42(4)47(36-45)46-35-44(15-11-41(46)3)57-34-33-56-32-29-52-21-17-40(2)18-22-52/h9-16,35-36,40,48-49H,7-8,17-34,37-38H2,1-6H3.
What are the key properties of 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine?
4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine has a molecular weight of 814.17 g/mol, XLogP of 7.03, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-2-[2-[4-methyl-3-[2-methyl-5-[2-[2-(4-methylpiperidin-1-yl)ethoxy]ethoxy]phenyl]phenoxy]-1-[3-(4-methylpiperazin-1-yl)propoxy]ethyl]-1-(4-methylphenyl)piperazine is sourced from PubChem (CID 146548417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).