methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate

C55H56ClN7O4 — CID 121474112

IUPACmethyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(COc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C55H56ClN7O4/c1-66-53(64)45-19-17-42(18-20-45)36-63(54(65)55(25-7-2-8-26-55)46-21-23-47(56)24-22-46)41-67-52-32-43(34-61(37-48-13-3-9-27-57-48)38-49-14-4-10-28-58-49)31-44(33-52)35-62(39-50-15-5-11-29-59-50)40-51-16-6-12-30-60-51/h3-6,9-24,27-33H,2,7-8,25-26,34-41H2,1H3
InChIKeyCYTNHOIXZJQDDC-UHFFFAOYSA-N
MW914.55 g/mol
LogP10.38
Rot. Bonds20

About methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate

methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate (PubChem CID 121474112) has the molecular formula C55H56ClN7O4 and a molecular weight of 914.55 g/mol. Its IUPAC name is methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
PubChem CID121474112
Molecular FormulaC55H56ClN7O4
Molecular Weight914.55 g/mol
Exact Mass913.41
IUPAC Namemethyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(COc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C55H56ClN7O4/c1-66-53(64)45-19-17-42(18-20-45)36-63(54(65)55(25-7-2-8-26-55)46-21-23-47(56)24-22-46)41-67-52-32-43(34-61(37-48-13-3-9-27-57-48)38-49-14-4-10-28-58-49)31-44(33-52)35-62(39-50-15-5-11-29-59-50)40-51-16-6-12-30-60-51/h3-6,9-24,27-33H,2,7-8,25-26,34-41H2,1H3
InChIKeyCYTNHOIXZJQDDC-UHFFFAOYSA-N
XLogP10.38
TPSA113.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.55
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate (CID 121474112) is methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(COc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1.
What is the InChIKey of methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?
The InChIKey is CYTNHOIXZJQDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56ClN7O4/c1-66-53(64)45-19-17-42(18-20-45)36-63(54(65)55(25-7-2-8-26-55)46-21-23-47(56)24-22-46)41-67-52-32-43(34-61(37-48-13-3-9-27-57-48)38-49-14-4-10-28-58-49)31-44(33-52)35-62(39-50-15-5-11-29-59-50)40-51-16-6-12-30-60-51/h3-6,9-24,27-33H,2,7-8,25-26,34-41H2,1H3.
What are the key properties of methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?
methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate has a molecular weight of 914.55 g/mol, XLogP of 10.38, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 121474112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).