4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile

C25H28N6O4 — CID 11705599

About 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile

4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile (PubChem CID 11705599) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 11705599
• Molecular Formula: C25H28N6O4
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
• SMILES: COc1ccc2ncc(C#N)c(CCN3C[C@H](CNCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1
• InChI: InChI=1S/C25H28N6O4/c1-33-24-3-2-20-25(30-24)19(16(9-26)11-29-20)4-5-31-14-17(21(32)15-31)10-27-12-18-8-22-23(13-28-18)35-7-6-34-22/h2-3,8,11,13,17,21,27,32H,4-7,10,12,14-15H2,1H3/t17-,21+/m0/s1
• InChIKey: NXWNIBCILBABGX-LAUBAEHRSA-N
• XLogP: 1.30
• TPSA: 125.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile (CID 11705599) is 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile is COc1ccc2ncc(C#N)c(CCN3C[C@H](CNCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1.

What is the InChIKey of 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?

The InChIKey is NXWNIBCILBABGX-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-33-24-3-2-20-25(30-24)19(16(9-26)11-29-20)4-5-31-14-17(21(32)15-31)10-27-12-18-8-22-23(13-28-18)35-7-6-34-22/h2-3,8,11,13,17,21,27,32H,4-7,10,12,14-15H2,1H3/t17-,21+/m0/s1.

What are the key properties of 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?

4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile has a molecular weight of 476.54 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 11705599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).