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

C26H35N3O4 — CID 174512322

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

[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate (PubChem CID 174512322) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is [4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate
• PubChem CID: 174512322
• Molecular Formula: C26H35N3O4
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.26
• IUPAC Name: [4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(CN)cc1
• InChI: InChI=1S/C26H35N3O4/c1-8-22(30)32-24-17(4)29-21(13-16(2)3)20(15-28-25(31)33-26(5,6)7)23(24)19-11-9-18(14-27)10-12-19/h8-12,16H,1,13-15,27H2,2-7H3,(H,28,31)
• InChIKey: DOCWEJIBAHNRDS-UHFFFAOYSA-N
• XLogP: 4.83
• 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	453.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate (CID 174512322) is [4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate.

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

The canonical SMILES for [4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate is C=CC(=O)Oc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(CN)cc1.

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

The InChIKey is DOCWEJIBAHNRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-8-22(30)32-24-17(4)29-21(13-16(2)3)20(15-28-25(31)33-26(5,6)7)23(24)19-11-9-18(14-27)10-12-19/h8-12,16H,1,13-15,27H2,2-7H3,(H,28,31).

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

[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate has a molecular weight of 453.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate is sourced from PubChem (CID 174512322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).