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

C32H38N4O6 — CID 139356033

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

tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 139356033) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 139356033
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C32H38N4O6/c1-32(2,3)42-31(38)36-16-14-21(15-17-36)20-33-29(37)22-8-10-23(11-9-22)34-26-13-12-25(35-30(26)39-4)24-6-5-7-27-28(24)41-19-18-40-27/h5-13,21,34H,14-20H2,1-4H3,(H,33,37)
• InChIKey: YUHXMHZFLIYUTM-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 139356033) is tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.

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

The InChIKey is YUHXMHZFLIYUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-32(2,3)42-31(38)36-16-14-21(15-17-36)20-33-29(37)22-8-10-23(11-9-22)34-26-13-12-25(35-30(26)39-4)24-6-5-7-27-28(24)41-19-18-40-27/h5-13,21,34H,14-20H2,1-4H3,(H,33,37).

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

tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139356033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).