methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate

C26H37N3O4 — CID 174497530

About methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate

methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate (PubChem CID 174497530) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
• PubChem CID: 174497530
• Molecular Formula: C26H37N3O4
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.28
• IUPAC Name: methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
• SMILES: COC(=O)Cc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(CN)cc1
• InChI: InChI=1S/C26H37N3O4/c1-16(2)12-22-21(15-28-25(31)33-26(4,5)6)24(19-10-8-18(14-27)9-11-19)20(17(3)29-22)13-23(30)32-7/h8-11,16H,12-15,27H2,1-7H3,(H,28,31)
• InChIKey: OUMPKJCSRUDGCJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?

The IUPAC name of methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate (CID 174497530) is methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate.

What is the SMILES notation for methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?

The canonical SMILES for methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate is COC(=O)Cc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(CN)cc1.

What is the InChIKey of methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?

The InChIKey is OUMPKJCSRUDGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-16(2)12-22-21(15-28-25(31)33-26(4,5)6)24(19-10-8-18(14-27)9-11-19)20(17(3)29-22)13-23(30)32-7/h8-11,16H,12-15,27H2,1-7H3,(H,28,31).

What are the key properties of methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?

methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate has a molecular weight of 455.60 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate is sourced from PubChem (CID 174497530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).