(1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

C22H23FN4O6 — CID 164628477

About (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

(1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (PubChem CID 164628477) has the molecular formula C22H23FN4O6 and a molecular weight of 458.45 g/mol. Its IUPAC name is (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.

Molecular Properties

• Compound Name: (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
• PubChem CID: 164628477
• Molecular Formula: C22H23FN4O6
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.16
• IUPAC Name: (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
• SMILES: COc1ccc2ncc(F)c(C[C@H](O)C3OCC(NCc4cc5c(cn4)OCO5)CO3)c2n1
• InChI: InChI=1S/C22H23FN4O6/c1-29-20-3-2-16-21(27-20)14(15(23)7-26-16)5-17(28)22-30-9-13(10-31-22)24-6-12-4-18-19(8-25-12)33-11-32-18/h2-4,7-8,13,17,22,24,28H,5-6,9-11H2,1H3/t13?,17-,22?/m0/s1
• InChIKey: MMZGPXHCPQQKFD-YBEBCVOYSA-N
• XLogP: 1.34
• TPSA: 117.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?

The IUPAC name of (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (CID 164628477) is (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.

What is the SMILES notation for (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?

The canonical SMILES for (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is COc1ccc2ncc(F)c(C[C@H](O)C3OCC(NCc4cc5c(cn4)OCO5)CO3)c2n1.

What is the InChIKey of (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?

The InChIKey is MMZGPXHCPQQKFD-YBEBCVOYSA-N. The full InChI is InChI=1S/C22H23FN4O6/c1-29-20-3-2-16-21(27-20)14(15(23)7-26-16)5-17(28)22-30-9-13(10-31-22)24-6-12-4-18-19(8-25-12)33-11-32-18/h2-4,7-8,13,17,22,24,28H,5-6,9-11H2,1H3/t13?,17-,22?/m0/s1.

What are the key properties of (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?

(1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol has a molecular weight of 458.45 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is sourced from PubChem (CID 164628477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).