3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide

C69H90N18O4 — CID 131966235

IUPAC3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(-c2n[nH]c(CCN(C)C(=O)c3cccc(-c4nn(C(C)Oc5c(C)cc(-c6nn(-c7cccc(Oc8ccc(-c9[nH]ncc9CN(C)CCN)cc8)c7)cc6CN(C)CCN)cc5C)cc4CN(C)CCN)c3)c2CN(C)CCN)c1
InChIInChI=1S/C69H90N18O4/c1-10-74-68(88)52-16-11-15-51(36-52)66-61(45-84(8)33-28-73)62(76-78-66)24-29-85(9)69(89)53-17-12-14-50(37-53)64-56(41-82(6)31-26-71)43-86(79-64)48(4)90-67-46(2)34-54(35-47(67)3)65-57(42-83(7)32-27-72)44-87(80-65)58-18-13-19-60(38-58)91-59-22-20-49(21-23-59)63-55(39-75-77-63)40-81(5)30-25-70/h11-23,34-39,43-44,48H,10,24-33,40-42,45,70-73H2,1-9H3,(H,74,88)(H,75,77)(H,76,78)
InChIKeyGCWWDQKOUUFSOB-UHFFFAOYSA-N
MW1235.60 g/mol
LogP7.82
Rot. Bonds32

About 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide

3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide (PubChem CID 131966235) has the molecular formula C69H90N18O4 and a molecular weight of 1235.60 g/mol. Its IUPAC name is 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide
PubChem CID131966235
Molecular FormulaC69H90N18O4
Molecular Weight1235.60 g/mol
Exact Mass1234.74
IUPAC Name3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(-c2n[nH]c(CCN(C)C(=O)c3cccc(-c4nn(C(C)Oc5c(C)cc(-c6nn(-c7cccc(Oc8ccc(-c9[nH]ncc9CN(C)CCN)cc8)c7)cc6CN(C)CCN)cc5C)cc4CN(C)CCN)c3)c2CN(C)CCN)c1
InChIInChI=1S/C69H90N18O4/c1-10-74-68(88)52-16-11-15-51(36-52)66-61(45-84(8)33-28-73)62(76-78-66)24-29-85(9)69(89)53-17-12-14-50(37-53)64-56(41-82(6)31-26-71)43-86(79-64)48(4)90-67-46(2)34-54(35-47(67)3)65-57(42-83(7)32-27-72)44-87(80-65)58-18-13-19-60(38-58)91-59-22-20-49(21-23-59)63-55(39-75-77-63)40-81(5)30-25-70/h11-23,34-39,43-44,48H,10,24-33,40-42,45,70-73H2,1-9H3,(H,74,88)(H,75,77)(H,76,78)
InChIKeyGCWWDQKOUUFSOB-UHFFFAOYSA-N
XLogP7.82
TPSA277.91 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001235.60
LogP ≤ 57.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide?
The IUPAC name of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide (CID 131966235) is 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide.
What is the SMILES notation for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide?
The canonical SMILES for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide is CCNC(=O)c1cccc(-c2n[nH]c(CCN(C)C(=O)c3cccc(-c4nn(C(C)Oc5c(C)cc(-c6nn(-c7cccc(Oc8ccc(-c9[nH]ncc9CN(C)CCN)cc8)c7)cc6CN(C)CCN)cc5C)cc4CN(C)CCN)c3)c2CN(C)CCN)c1.
What is the InChIKey of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide?
The InChIKey is GCWWDQKOUUFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H90N18O4/c1-10-74-68(88)52-16-11-15-51(36-52)66-61(45-84(8)33-28-73)62(76-78-66)24-29-85(9)69(89)53-17-12-14-50(37-53)64-56(41-82(6)31-26-71)43-86(79-64)48(4)90-67-46(2)34-54(35-47(67)3)65-57(42-83(7)32-27-72)44-87(80-65)58-18-13-19-60(38-58)91-59-22-20-49(21-23-59)63-55(39-75-77-63)40-81(5)30-25-70/h11-23,34-39,43-44,48H,10,24-33,40-42,45,70-73H2,1-9H3,(H,74,88)(H,75,77)(H,76,78).
What are the key properties of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide?
3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide has a molecular weight of 1235.60 g/mol, XLogP of 7.82, 32 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-5-[2-[[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]pyrazol-3-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]benzoyl]-methylamino]ethyl]-1H-pyrazol-3-yl]-N-ethylbenzamide is sourced from PubChem (CID 131966235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).