tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate

C31H38N4O6 — CID 139348431

About tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate

tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate (PubChem CID 139348431) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate
• PubChem CID: 139348431
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate
• SMILES: COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CNCC2COCCN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H38N4O6/c1-31(2,3)41-30(36)35-14-15-38-20-23(35)19-32-18-21-8-10-22(11-9-21)33-26-13-12-25(34-29(26)37-4)24-6-5-7-27-28(24)40-17-16-39-27/h5-13,23,32-33H,14-20H2,1-4H3
• InChIKey: IDEIAHFFBACTTN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 103.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate (CID 139348431) is tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CNCC2COCCN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate?

The InChIKey is IDEIAHFFBACTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-31(2,3)41-30(36)35-14-15-38-20-23(35)19-32-18-21-8-10-22(11-9-21)33-26-13-12-25(34-29(26)37-4)24-6-5-7-27-28(24)40-17-16-39-27/h5-13,23,32-33H,14-20H2,1-4H3.

What are the key properties of tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate?

tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methylamino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 139348431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).