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

C29H34N2O4 — CID 126586113

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 Name: methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 126586113
• Molecular Formula: C29H34N2O4
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.25
• IUPAC Name: methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(COc2cc(-c3ccc(NCc4cccc(C)c4)nc3)ccc2OC)CC1
• InChI: 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)
• InChIKey: OCAUSBZWUMYMGB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).