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

C54H54ClN7O4 — CID 121474114

IUPAC4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(COc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C54H54ClN7O4/c55-46-22-20-45(21-23-46)54(24-6-1-7-25-54)53(65)62(35-41-16-18-44(19-17-41)52(63)64)40-66-51-31-42(33-60(36-47-12-2-8-26-56-47)37-48-13-3-9-27-57-48)30-43(32-51)34-61(38-49-14-4-10-28-58-49)39-50-15-5-11-29-59-50/h2-5,8-23,26-32H,1,6-7,24-25,33-40H2,(H,63,64)
InChIKeyRIKHJSUSURKTQR-UHFFFAOYSA-N
MW900.52 g/mol
LogP10.29
Rot. Bonds20

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

4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid (PubChem CID 121474114) has the molecular formula C54H54ClN7O4 and a molecular weight of 900.52 g/mol. Its IUPAC name is 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
PubChem CID121474114
Molecular FormulaC54H54ClN7O4
Molecular Weight900.52 g/mol
Exact Mass899.39
IUPAC Name4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(COc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C54H54ClN7O4/c55-46-22-20-45(21-23-46)54(24-6-1-7-25-54)53(65)62(35-41-16-18-44(19-17-41)52(63)64)40-66-51-31-42(33-60(36-47-12-2-8-26-56-47)37-48-13-3-9-27-57-48)30-43(32-51)34-61(38-49-14-4-10-28-58-49)39-50-15-5-11-29-59-50/h2-5,8-23,26-32H,1,6-7,24-25,33-40H2,(H,63,64)
InChIKeyRIKHJSUSURKTQR-UHFFFAOYSA-N
XLogP10.29
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.52
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid (CID 121474114) is 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid is O=C(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 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
The InChIKey is RIKHJSUSURKTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54ClN7O4/c55-46-22-20-45(21-23-46)54(24-6-1-7-25-54)53(65)62(35-41-16-18-44(19-17-41)52(63)64)40-66-51-31-42(33-60(36-47-12-2-8-26-56-47)37-48-13-3-9-27-57-48)30-43(32-51)34-61(38-49-14-4-10-28-58-49)39-50-15-5-11-29-59-50/h2-5,8-23,26-32H,1,6-7,24-25,33-40H2,(H,63,64).
What are the key properties of 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid has a molecular weight of 900.52 g/mol, XLogP of 10.29, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 121474114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).