tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C24H34N4O6 — CID 174023717

About tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 174023717) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 174023717
• Molecular Formula: C24H34N4O6
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.25
• IUPAC Name: tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: COc1cc(C2=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1C(N)=O
• InChI: InChI=1S/C24H34N4O6/c1-23(2,3)33-21(30)26-20(27-22(31)34-24(4,5)6)28-12-10-15(11-13-28)16-8-9-17(19(25)29)18(14-16)32-7/h8-10,14H,11-13H2,1-7H3,(H2,25,29)(H,26,27,30,31)
• InChIKey: WEGTZYAAKWSAFX-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 132.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 174023717) is tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is COc1cc(C2=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1C(N)=O.

What is the InChIKey of tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is WEGTZYAAKWSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6/c1-23(2,3)33-21(30)26-20(27-22(31)34-24(4,5)6)28-12-10-15(11-13-28)16-8-9-17(19(25)29)18(14-16)32-7/h8-10,14H,11-13H2,1-7H3,(H2,25,29)(H,26,27,30,31).

What are the key properties of tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 474.56 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 174023717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).