(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol

C26H30FN3O5 — CID 170737301

IUPAC(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol
SMILESCOc1ccc2ncc(F)c(CCN3CCC([C@H](O)[C@@H](O)c4ccc5c(c4)OCCO5)CC3)c2n1
InChIInChI=1S/C26H30FN3O5/c1-33-23-5-3-20-24(29-23)18(19(27)15-28-20)8-11-30-9-6-16(7-10-30)25(31)26(32)17-2-4-21-22(14-17)35-13-12-34-21/h2-5,14-16,25-26,31-32H,6-13H2,1H3/t25-,26-/m0/s1
InChIKeySXCPXHSQUHQAMV-UIOOFZCWSA-N
MW483.54 g/mol
LogP2.90
Rot. Bonds7

About (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol

(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol (PubChem CID 170737301) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol
PubChem CID170737301
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol
SMILESCOc1ccc2ncc(F)c(CCN3CCC([C@H](O)[C@@H](O)c4ccc5c(c4)OCCO5)CC3)c2n1
InChIInChI=1S/C26H30FN3O5/c1-33-23-5-3-20-24(29-23)18(19(27)15-28-20)8-11-30-9-6-16(7-10-30)25(31)26(32)17-2-4-21-22(14-17)35-13-12-34-21/h2-5,14-16,25-26,31-32H,6-13H2,1H3/t25-,26-/m0/s1
InChIKeySXCPXHSQUHQAMV-UIOOFZCWSA-N
XLogP2.90
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol?
The IUPAC name of (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol (CID 170737301) is (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol is COc1ccc2ncc(F)c(CCN3CCC([C@H](O)[C@@H](O)c4ccc5c(c4)OCCO5)CC3)c2n1.
What is the InChIKey of (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol?
The InChIKey is SXCPXHSQUHQAMV-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-33-23-5-3-20-24(29-23)18(19(27)15-28-20)8-11-30-9-6-16(7-10-30)25(31)26(32)17-2-4-21-22(14-17)35-13-12-34-21/h2-5,14-16,25-26,31-32H,6-13H2,1H3/t25-,26-/m0/s1.
What are the key properties of (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol?
(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol has a molecular weight of 483.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 170737301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).