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Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate

C29H34N2O4 — CID 126586113

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(COc2cc(-c3ccc(NCc4cccc(C)c4)nc3)ccc2OC)CC1
InChIInChI=1S/C29H34N2O4/c1-20-5-4-6-22(15-20)17-30-28-14-12-25(18-31-28)24-11-13-26(33-2)27(16-24)35-19-21-7-9-23(10-8-21)29(32)34-3/h4-6,11-16,18,21,23H,7-10,17,19H2,1-3H3,(H,30,31)
InChIKeyOCAUSBZWUMYMGB-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.04
Rot. Bonds9

About Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate

Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 126586113) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound NameMethyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate
PubChem CID126586113
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Namemethyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(COc2cc(-c3ccc(NCc4cccc(C)c4)nc3)ccc2OC)CC1
InChIInChI=1S/C29H34N2O4/c1-20-5-4-6-22(15-20)17-30-28-14-12-25(18-31-28)24-11-13-26(33-2)27(16-24)35-19-21-7-9-23(10-8-21)29(32)34-3/h4-6,11-16,18,21,23H,7-10,17,19H2,1-3H3,(H,30,31)
InChIKeyOCAUSBZWUMYMGB-UHFFFAOYSA-N
XLogP6.04
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate (CID 126586113) is methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(COc2cc(-c3ccc(NCc4cccc(C)c4)nc3)ccc2OC)CC1.
What is the InChIKey of Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is OCAUSBZWUMYMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-20-5-4-6-22(15-20)17-30-28-14-12-25(18-31-28)24-11-13-26(33-2)27(16-24)35-19-21-7-9-23(10-8-21)29(32)34-3/h4-6,11-16,18,21,23H,7-10,17,19H2,1-3H3,(H,30,31).
What are the key properties of Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate?
Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 126586113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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