tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate

C27H33N3O4 — CID 171085626

About tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate (PubChem CID 171085626) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate
• PubChem CID: 171085626
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate
• SMILES: COc1cc(C)cc(C)c1-c1ccc2ccc(C3CN(C(=O)OC(C)(C)C)CCC3O)nc2n1
• InChI: InChI=1S/C27H33N3O4/c1-16-13-17(2)24(23(14-16)33-6)21-10-8-18-7-9-20(28-25(18)29-21)19-15-30(12-11-22(19)31)26(32)34-27(3,4)5/h7-10,13-14,19,22,31H,11-12,15H2,1-6H3
• InChIKey: XWVLZYXZEVKRNC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate (CID 171085626) is tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate is COc1cc(C)cc(C)c1-c1ccc2ccc(C3CN(C(=O)OC(C)(C)C)CCC3O)nc2n1.

What is the InChIKey of tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate?

The InChIKey is XWVLZYXZEVKRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-16-13-17(2)24(23(14-16)33-6)21-10-8-18-7-9-20(28-25(18)29-21)19-15-30(12-11-22(19)31)26(32)34-27(3,4)5/h7-10,13-14,19,22,31H,11-12,15H2,1-6H3.

What are the key properties of tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate?

tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-hydroxy-3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171085626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).