4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol

C57H94N12O3 — CID 90048744

IUPAC4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol
SMILESCCCN(C)CCNCc1cc(C(C)(c2cc(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c2)c2cc(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c2)cc(CN2CCN(C)CC2)c1O
InChIInChI=1S/C57H94N12O3/c1-9-11-59(3)12-10-58-39-45-33-51(34-46(54(45)70)40-65-23-13-60(4)14-24-65)57(2,52-35-47(41-66-25-15-61(5)16-26-66)55(71)48(36-52)42-67-27-17-62(6)18-28-67)53-37-49(43-68-29-19-63(7)20-30-68)56(72)50(38-53)44-69-31-21-64(8)22-32-69/h33-38,58,70-72H,9-32,39-44H2,1-8H3
InChIKeyMWYDSIMHIRWZQR-UHFFFAOYSA-N
MW995.46 g/mol
LogP3.33
Rot. Bonds20

About 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol

4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol (PubChem CID 90048744) has the molecular formula C57H94N12O3 and a molecular weight of 995.46 g/mol. Its IUPAC name is 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol
PubChem CID90048744
Molecular FormulaC57H94N12O3
Molecular Weight995.46 g/mol
Exact Mass994.76
IUPAC Name4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol
SMILESCCCN(C)CCNCc1cc(C(C)(c2cc(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c2)c2cc(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c2)cc(CN2CCN(C)CC2)c1O
InChIInChI=1S/C57H94N12O3/c1-9-11-59(3)12-10-58-39-45-33-51(34-46(54(45)70)40-65-23-13-60(4)14-24-65)57(2,52-35-47(41-66-25-15-61(5)16-26-66)55(71)48(36-52)42-67-27-17-62(6)18-28-67)53-37-49(43-68-29-19-63(7)20-30-68)56(72)50(38-53)44-69-31-21-64(8)22-32-69/h33-38,58,70-72H,9-32,39-44H2,1-8H3
InChIKeyMWYDSIMHIRWZQR-UHFFFAOYSA-N
XLogP3.33
TPSA108.36 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.46
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol?
The IUPAC name of 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol (CID 90048744) is 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol.
What is the SMILES notation for 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol?
The canonical SMILES for 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol is CCCN(C)CCNCc1cc(C(C)(c2cc(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c2)c2cc(CN3CCN(C)CC3)c(O)c(CN3CCN(C)CC3)c2)cc(CN2CCN(C)CC2)c1O.
What is the InChIKey of 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol?
The InChIKey is MWYDSIMHIRWZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H94N12O3/c1-9-11-59(3)12-10-58-39-45-33-51(34-46(54(45)70)40-65-23-13-60(4)14-24-65)57(2,52-35-47(41-66-25-15-61(5)16-26-66)55(71)48(36-52)42-67-27-17-62(6)18-28-67)53-37-49(43-68-29-19-63(7)20-30-68)56(72)50(38-53)44-69-31-21-64(8)22-32-69/h33-38,58,70-72H,9-32,39-44H2,1-8H3.
What are the key properties of 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol?
4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol has a molecular weight of 995.46 g/mol, XLogP of 3.33, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-6-[[2-[methyl(propyl)amino]ethylamino]methyl]phenol is sourced from PubChem (CID 90048744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).