tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate

C31H40N6O3 — CID 135372247

About tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 135372247) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135372247
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CN1CCC(NC(=O)c2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)c4cnccc4n3)cc2)CC1
• InChI: InChI=1S/C31H40N6O3/c1-31(2,3)40-30(39)37-17-12-23(13-18-37)33-28-19-27(35-26-9-14-32-20-25(26)28)21-5-7-22(8-6-21)29(38)34-24-10-15-36(4)16-11-24/h5-9,14,19-20,23-24H,10-13,15-18H2,1-4H3,(H,33,35)(H,34,38)
• InChIKey: WFZMAEROGBIYPE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate (CID 135372247) is tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate is CN1CCC(NC(=O)c2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)c4cnccc4n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is WFZMAEROGBIYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-31(2,3)40-30(39)37-17-12-23(13-18-37)33-28-19-27(35-26-9-14-32-20-25(26)28)21-5-7-22(8-6-21)29(38)34-24-10-15-36(4)16-11-24/h5-9,14,19-20,23-24H,10-13,15-18H2,1-4H3,(H,33,35)(H,34,38).

What are the key properties of tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 544.70 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-1,6-naphthyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135372247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).