tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C28H38N4O4 — CID 58018891

About tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018891) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58018891
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CN(C)Cc1c(OCc2cccnc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
• InChI: InChI=1S/C28H38N4O4/c1-28(2,3)35-27(33)32-15-12-20(13-16-32)8-10-24-22-9-11-25(34-19-21-7-6-14-29-17-21)23(18-31(4)5)26(22)36-30-24/h6-7,9,11,14,17,20H,8,10,12-13,15-16,18-19H2,1-5H3
• InChIKey: HUTZANFQUZSZBE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 80.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018891) is tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CN(C)Cc1c(OCc2cccnc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.

What is the InChIKey of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is HUTZANFQUZSZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-28(2,3)35-27(33)32-15-12-20(13-16-32)8-10-24-22-9-11-25(34-19-21-7-6-14-29-17-21)23(18-31(4)5)26(22)36-30-24/h6-7,9,11,14,17,20H,8,10,12-13,15-16,18-19H2,1-5H3.

What are the key properties of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-(pyridin-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).