[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone

C22H28N2O5 — CID 110070091

About [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone

[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 110070091) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone
• PubChem CID: 110070091
• Molecular Formula: C22H28N2O5
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.20
• IUPAC Name: [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone
• SMILES: COc1ccc(C(=O)N2CCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)cn1
• InChI: InChI=1S/C22H28N2O5/c1-28-21-10-9-17(14-23-21)22(27)24-12-5-4-7-16-6-2-3-8-20(16)29-15-19(26)18(25)11-13-24/h2-3,6,8-10,14,18-19,25-26H,4-5,7,11-13,15H2,1H3/t18-,19+/m0/s1
• InChIKey: XWFDXEHNTYQDAZ-RBUKOAKNSA-N
• XLogP: 2.06
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone?

The IUPAC name of [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone (CID 110070091) is [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone.

What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone?

The canonical SMILES for [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)N2CCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)cn1.

What is the InChIKey of [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone?

The InChIKey is XWFDXEHNTYQDAZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-21-10-9-17(14-23-21)22(27)24-12-5-4-7-16-6-2-3-8-20(16)29-15-19(26)18(25)11-13-24/h2-3,6,8-10,14,18-19,25-26H,4-5,7,11-13,15H2,1H3/t18-,19+/m0/s1.

What are the key properties of [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone?

[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 400.48 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 110070091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).