(3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol

C24H28FN5O4 — CID 57402817

IUPAC(3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1
InChIInChI=1S/C24H28FN5O4/c1-32-23-3-2-19-24(29-23)16(17(25)12-28-19)4-6-30-7-5-18(20(31)14-30)27-11-15-10-21-22(13-26-15)34-9-8-33-21/h2-3,10,12-13,18,20,27,31H,4-9,11,14H2,1H3/t18-,20+/m1/s1
InChIKeyZVNXZBKZPNNNOA-QUCCMNQESA-N
MW469.52 g/mol
LogP1.71
Rot. Bonds7

About (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol

(3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol (PubChem CID 57402817) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol
PubChem CID57402817
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Name(3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1
InChIInChI=1S/C24H28FN5O4/c1-32-23-3-2-19-24(29-23)16(17(25)12-28-19)4-6-30-7-5-18(20(31)14-30)27-11-15-10-21-22(13-26-15)34-9-8-33-21/h2-3,10,12-13,18,20,27,31H,4-9,11,14H2,1H3/t18-,20+/m1/s1
InChIKeyZVNXZBKZPNNNOA-QUCCMNQESA-N
XLogP1.71
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol (CID 57402817) is (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol is COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1.
What is the InChIKey of (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol?
The InChIKey is ZVNXZBKZPNNNOA-QUCCMNQESA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-32-23-3-2-19-24(29-23)16(17(25)12-28-19)4-6-30-7-5-18(20(31)14-30)27-11-15-10-21-22(13-26-15)34-9-8-33-21/h2-3,10,12-13,18,20,27,31H,4-9,11,14H2,1H3/t18-,20+/m1/s1.
What are the key properties of (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol?
(3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol has a molecular weight of 469.52 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-ol is sourced from PubChem (CID 57402817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).