(1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

C25H29ClFN5O2S — CID 44529071

IUPAC(1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3[C@@H]4CC[C@H]3CC(NCc3cc5c(cn3)OCS5)C4)c2n1.Cl
InChIInChI=1S/C25H28FN5O2S.ClH/c1-32-24-5-4-21-25(30-24)19(20(26)12-29-21)6-7-31-17-2-3-18(31)9-15(8-17)27-11-16-10-23-22(13-28-16)33-14-34-23;/h4-5,10,12-13,15,17-18,27H,2-3,6-9,11,14H2,1H3;1H/t15?,17-,18+;
InChIKeyNSQNKMGMYMJMNA-UAOAAOBBSA-N
MW518.06 g/mol
LogP4.36
Rot. Bonds7

About (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

(1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (PubChem CID 44529071) has the molecular formula C25H29ClFN5O2S and a molecular weight of 518.06 g/mol. Its IUPAC name is (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.

Molecular Properties

Compound Name(1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
PubChem CID44529071
Molecular FormulaC25H29ClFN5O2S
Molecular Weight518.06 g/mol
Exact Mass517.17
IUPAC Name(1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3[C@@H]4CC[C@H]3CC(NCc3cc5c(cn3)OCS5)C4)c2n1.Cl
InChIInChI=1S/C25H28FN5O2S.ClH/c1-32-24-5-4-21-25(30-24)19(20(26)12-29-21)6-7-31-17-2-3-18(31)9-15(8-17)27-11-16-10-23-22(13-28-16)33-14-34-23;/h4-5,10,12-13,15,17-18,27H,2-3,6-9,11,14H2,1H3;1H/t15?,17-,18+;
InChIKeyNSQNKMGMYMJMNA-UAOAAOBBSA-N
XLogP4.36
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The IUPAC name of (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (CID 44529071) is (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.
What is the SMILES notation for (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The canonical SMILES for (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is COc1ccc2ncc(F)c(CCN3[C@@H]4CC[C@H]3CC(NCc3cc5c(cn3)OCS5)C4)c2n1.Cl.
What is the InChIKey of (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The InChIKey is NSQNKMGMYMJMNA-UAOAAOBBSA-N. The full InChI is InChI=1S/C25H28FN5O2S.ClH/c1-32-24-5-4-21-25(30-24)19(20(26)12-29-21)6-7-31-17-2-3-18(31)9-15(8-17)27-11-16-10-23-22(13-28-16)33-14-34-23;/h4-5,10,12-13,15,17-18,27H,2-3,6-9,11,14H2,1H3;1H/t15?,17-,18+;.
What are the key properties of (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
(1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride has a molecular weight of 518.06 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is sourced from PubChem (CID 44529071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).