Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C₅₂H₆₈N₆O₁₃ — CID 158130376

About Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 158130376) has the molecular formula C₅₂H₆₈N₆O₁₃ and a molecular weight of 985.14 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 158130376
• Molecular Formula: C₅₂H₆₈N₆O₁₃
• Molecular Weight: 985.14 g/mol
• Exact Mass: 984.48
• IUPAC Name: tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1CCC(C(=O)O)CC1.COc1cc(N)cc(-c2cccc3c2OCCO3)n1.COc1cc(NC(=O)C2CCC(NC(=O)OC(C)(C)C)CC2)cc(-c2cccc3c2OCCO3)n1
• InChI: InChI=1S/C26H33N3O6.C14H14N2O3.C12H21NO4/c1-26(2,3)35-25(31)28-17-10-8-16(9-11-17)24(30)27-18-14-20(29-22(15-18)32-4)19-6-5-7-21-23(19)34-13-12-33-21;1-17-13-8-9(15)7-11(16-13)10-3-2-4-12-14(10)19-6-5-18-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h5-7,14-17H,8-13H2,1-4H3,(H,28,31)(H,27,29,30);2-4,7-8H,5-6H2,1H3,(H2,15,16);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: FSRWIVSWDLHBTK-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 250.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.14
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 158130376) is tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CCC(C(=O)O)CC1.COc1cc(N)cc(-c2cccc3c2OCCO3)n1.COc1cc(NC(=O)C2CCC(NC(=O)OC(C)(C)C)CC2)cc(-c2cccc3c2OCCO3)n1.

What is the InChIKey of Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?

The InChIKey is FSRWIVSWDLHBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6.C14H14N2O3.C12H21NO4/c1-26(2,3)35-25(31)28-17-10-8-16(9-11-17)24(30)27-18-14-20(29-22(15-18)32-4)19-6-5-7-21-23(19)34-13-12-33-21;1-17-13-8-9(15)7-11(16-13)10-3-2-4-12-14(10)19-6-5-18-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h5-7,14-17H,8-13H2,1-4H3,(H,28,31)(H,27,29,30);2-4,7-8H,5-6H2,1H3,(H2,15,16);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15).

What are the key properties of Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?

Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 985.14 g/mol, XLogP of 8.82, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxy-4-pyridinyl]carbamoyl]cyclohexyl]carbamate;2-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-methoxypyridin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158130376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158130376 — identifiers, structure, computed properties (public domain)

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