3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide

C68H82N14O5 — CID 131966294

IUPAC3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide
SMILESCNCCN(C)Cc1cn(CNC(=O)c2cccc(Oc3ccc(-c4nn(CN(C)C(=O)c5cccc(Oc6ccc(-c7[nH]ncc7CN(C)CCNC)cc6)c5)cc4CN(C)CCNC)cc3)c2)nc1-c1ccc(Oc2cccc(C(C)C)c2)cc1
InChIInChI=1S/C68H82N14O5/c1-48(2)52-13-10-16-61(37-52)85-59-27-21-50(22-28-59)65-56(42-78(7)35-32-70-4)44-81(75-65)46-72-67(83)53-14-11-17-62(38-53)86-60-29-23-51(24-30-60)66-57(43-79(8)36-33-71-5)45-82(76-66)47-80(9)68(84)54-15-12-18-63(39-54)87-58-25-19-49(20-26-58)64-55(40-73-74-64)41-77(6)34-31-69-3/h10-30,37-40,44-45,48,69-71H,31-36,41-43,46-47H2,1-9H3,(H,72,83)(H,73,74)
InChIKeySAFXFYMLLXLELW-UHFFFAOYSA-N
MW1175.50 g/mol
LogP10.37
Rot. Bonds31

About 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide

3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide (PubChem CID 131966294) has the molecular formula C68H82N14O5 and a molecular weight of 1175.50 g/mol. Its IUPAC name is 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide
PubChem CID131966294
Molecular FormulaC68H82N14O5
Molecular Weight1175.50 g/mol
Exact Mass1174.66
IUPAC Name3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide
SMILESCNCCN(C)Cc1cn(CNC(=O)c2cccc(Oc3ccc(-c4nn(CN(C)C(=O)c5cccc(Oc6ccc(-c7[nH]ncc7CN(C)CCNC)cc6)c5)cc4CN(C)CCNC)cc3)c2)nc1-c1ccc(Oc2cccc(C(C)C)c2)cc1
InChIInChI=1S/C68H82N14O5/c1-48(2)52-13-10-16-61(37-52)85-59-27-21-50(22-28-59)65-56(42-78(7)35-32-70-4)44-81(75-65)46-72-67(83)53-14-11-17-62(38-53)86-60-29-23-51(24-30-60)66-57(43-79(8)36-33-71-5)45-82(76-66)47-80(9)68(84)54-15-12-18-63(39-54)87-58-25-19-49(20-26-58)64-55(40-73-74-64)41-77(6)34-31-69-3/h10-30,37-40,44-45,48,69-71H,31-36,41-43,46-47H2,1-9H3,(H,72,83)(H,73,74)
InChIKeySAFXFYMLLXLELW-UHFFFAOYSA-N
XLogP10.37
TPSA187.23 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.50
LogP ≤ 510.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide?
The IUPAC name of 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide (CID 131966294) is 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide is CNCCN(C)Cc1cn(CNC(=O)c2cccc(Oc3ccc(-c4nn(CN(C)C(=O)c5cccc(Oc6ccc(-c7[nH]ncc7CN(C)CCNC)cc6)c5)cc4CN(C)CCNC)cc3)c2)nc1-c1ccc(Oc2cccc(C(C)C)c2)cc1.
What is the InChIKey of 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide?
The InChIKey is SAFXFYMLLXLELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H82N14O5/c1-48(2)52-13-10-16-61(37-52)85-59-27-21-50(22-28-59)65-56(42-78(7)35-32-70-4)44-81(75-65)46-72-67(83)53-14-11-17-62(38-53)86-60-29-23-51(24-30-60)66-57(43-79(8)36-33-71-5)45-82(76-66)47-80(9)68(84)54-15-12-18-63(39-54)87-58-25-19-49(20-26-58)64-55(40-73-74-64)41-77(6)34-31-69-3/h10-30,37-40,44-45,48,69-71H,31-36,41-43,46-47H2,1-9H3,(H,72,83)(H,73,74).
What are the key properties of 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide?
3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide has a molecular weight of 1175.50 g/mol, XLogP of 10.37, 31 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzoyl]amino]methyl]pyrazol-3-yl]phenoxy]-N-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[4-(3-propan-2-ylphenoxy)phenyl]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 131966294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).