4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol

C30H29N3O5 — CID 58466143

About 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol

4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol (PubChem CID 58466143) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 58466143
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol
• SMILES: CC(C)(O)C#Cc1c(OCC2(C)COC2)ccc2c1[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
• InChI: InChI=1S/C30H29N3O5/c1-28(2,34)11-10-21-23(36-17-29(3)15-35-16-29)8-9-25-26(21)30(18-37-27(31)33-30)22-13-19(6-7-24(22)38-25)20-5-4-12-32-14-20/h4-9,12-14,34H,15-18H2,1-3H3,(H2,31,33)/t30-/m0/s1
• InChIKey: VSKOPUYYZUDYLY-PMERELPUSA-N
• XLogP: 3.98
• TPSA: 108.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol (CID 58466143) is 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1c(OCC2(C)COC2)ccc2c1[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2.

What is the InChIKey of 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is VSKOPUYYZUDYLY-PMERELPUSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-28(2,34)11-10-21-23(36-17-29(3)15-35-16-29)8-9-25-26(21)30(18-37-27(31)33-30)22-13-19(6-7-24(22)38-25)20-5-4-12-32-14-20/h4-9,12-14,34H,15-18H2,1-3H3,(H2,31,33)/t30-/m0/s1.

What are the key properties of 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol?

4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 511.58 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 58466143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).