1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone

C26H27N5O3 — CID 90410728

About 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone

1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone (PubChem CID 90410728) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 90410728
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(c2nc3ccc(-c4c(C)noc4C)c4c3n2[C@@H](c2ccccn2)CO4)C1
• InChI: InChI=1S/C26H27N5O3/c1-15-23(16(2)34-29-15)19-9-10-21-24-25(19)33-14-22(20-8-4-5-11-27-20)31(24)26(28-21)18-7-6-12-30(13-18)17(3)32/h4-5,8-11,18,22H,6-7,12-14H2,1-3H3/t18?,22-/m1/s1
• InChIKey: UUWKVSQZYAJEAA-LMNIDFBRSA-N
• XLogP: 4.41
• TPSA: 86.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone (CID 90410728) is 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2nc3ccc(-c4c(C)noc4C)c4c3n2[C@@H](c2ccccn2)CO4)C1.

What is the InChIKey of 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone?

The InChIKey is UUWKVSQZYAJEAA-LMNIDFBRSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-15-23(16(2)34-29-15)19-9-10-21-24-25(19)33-14-22(20-8-4-5-11-27-20)31(24)26(28-21)18-7-6-12-30(13-18)17(3)32/h4-5,8-11,18,22H,6-7,12-14H2,1-3H3/t18?,22-/m1/s1.

What are the key properties of 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone?

1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone has a molecular weight of 457.53 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90410728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).