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

C26H32ClFN4O4 — CID 44528926

IUPAC1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4cc(OC)c5c(c4)OCCO5)CC3)c2n1.Cl
InChIInChI=1S/C26H31FN4O4.ClH/c1-32-22-13-17(14-23-26(22)35-12-11-34-23)15-28-18-5-8-31(9-6-18)10-7-19-20(27)16-29-21-3-4-24(33-2)30-25(19)21;/h3-4,13-14,16,18,28H,5-12,15H2,1-2H3;1H
InChIKeyMMMQPLXBFUDTMO-UHFFFAOYSA-N
MW519.02 g/mol
LogP3.78
Rot. Bonds8

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

1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride (PubChem CID 44528926) has the molecular formula C26H32ClFN4O4 and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride
PubChem CID44528926
Molecular FormulaC26H32ClFN4O4
Molecular Weight519.02 g/mol
Exact Mass518.21
IUPAC Name1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4cc(OC)c5c(c4)OCCO5)CC3)c2n1.Cl
InChIInChI=1S/C26H31FN4O4.ClH/c1-32-22-13-17(14-23-26(22)35-12-11-34-23)15-28-18-5-8-31(9-6-18)10-7-19-20(27)16-29-21-3-4-24(33-2)30-25(19)21;/h3-4,13-14,16,18,28H,5-12,15H2,1-2H3;1H
InChIKeyMMMQPLXBFUDTMO-UHFFFAOYSA-N
XLogP3.78
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride (CID 44528926) is 1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride is COc1ccc2ncc(F)c(CCN3CCC(NCc4cc(OC)c5c(c4)OCCO5)CC3)c2n1.Cl.
What is the InChIKey of 1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride?
The InChIKey is MMMQPLXBFUDTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4.ClH/c1-32-22-13-17(14-23-26(22)35-12-11-34-23)15-28-18-5-8-31(9-6-18)10-7-19-20(27)16-29-21-3-4-24(33-2)30-25(19)21;/h3-4,13-14,16,18,28H,5-12,15H2,1-2H3;1H.
What are the key properties of 1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride?
1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride has a molecular weight of 519.02 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 44528926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).