N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride

C25H30ClFN4O3 — CID 44529284

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CCC(CNCc4cccc5c4OCO5)CC3)c2n1.Cl
InChIInChI=1S/C25H29FN4O3.ClH/c1-31-23-6-5-21-24(29-23)19(20(26)15-28-21)9-12-30-10-7-17(8-11-30)13-27-14-18-3-2-4-22-25(18)33-16-32-22;/h2-6,15,17,27H,7-14,16H2,1H3;1H
InChIKeyZTHOCDDUGTUISM-UHFFFAOYSA-N
MW488.99 g/mol
LogP3.97
Rot. Bonds8

About N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride

N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride (PubChem CID 44529284) has the molecular formula C25H30ClFN4O3 and a molecular weight of 488.99 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride
PubChem CID44529284
Molecular FormulaC25H30ClFN4O3
Molecular Weight488.99 g/mol
Exact Mass488.20
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CCC(CNCc4cccc5c4OCO5)CC3)c2n1.Cl
InChIInChI=1S/C25H29FN4O3.ClH/c1-31-23-6-5-21-24(29-23)19(20(26)15-28-21)9-12-30-10-7-17(8-11-30)13-27-14-18-3-2-4-22-25(18)33-16-32-22;/h2-6,15,17,27H,7-14,16H2,1H3;1H
InChIKeyZTHOCDDUGTUISM-UHFFFAOYSA-N
XLogP3.97
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride (CID 44529284) is N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride is COc1ccc2ncc(F)c(CCN3CCC(CNCc4cccc5c4OCO5)CC3)c2n1.Cl.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride?
The InChIKey is ZTHOCDDUGTUISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3.ClH/c1-31-23-6-5-21-24(29-23)19(20(26)15-28-21)9-12-30-10-7-17(8-11-30)13-27-14-18-3-2-4-22-25(18)33-16-32-22;/h2-6,15,17,27H,7-14,16H2,1H3;1H.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride?
N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride has a molecular weight of 488.99 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 44529284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).