N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride

C27H34ClFN4O3 — CID 44529821

About N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride

N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride (PubChem CID 44529821) has the molecular formula C27H34ClFN4O3 and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
• PubChem CID: 44529821
• Molecular Formula: C27H34ClFN4O3
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
• SMILES: CCc1cc(CNC2CCN(CCc3c(F)cnc4ccc(OC)nc34)CC2)cc2c1OCCO2.Cl
• InChI: InChI=1S/C27H33FN4O3.ClH/c1-3-19-14-18(15-24-27(19)35-13-12-34-24)16-29-20-6-9-32(10-7-20)11-8-21-22(28)17-30-23-4-5-25(33-2)31-26(21)23;/h4-5,14-15,17,20,29H,3,6-13,16H2,1-2H3;1H
• InChIKey: HSUDBEZFWYLQSH-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 68.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride?

The IUPAC name of N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride (CID 44529821) is N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride.

What is the SMILES notation for N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride?

The canonical SMILES for N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride is CCc1cc(CNC2CCN(CCc3c(F)cnc4ccc(OC)nc34)CC2)cc2c1OCCO2.Cl.

What is the InChIKey of N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride?

The InChIKey is HSUDBEZFWYLQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3.ClH/c1-3-19-14-18(15-24-27(19)35-13-12-34-24)16-29-20-6-9-32(10-7-20)11-8-21-22(28)17-30-23-4-5-25(33-2)31-26(21)23;/h4-5,14-15,17,20,29H,3,6-13,16H2,1-2H3;1H.

What are the key properties of N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride?

N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride has a molecular weight of 517.05 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 44529821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).