3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane

C38H52N8O5 — CID 178044685

About 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane

3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane (PubChem CID 178044685) has the molecular formula C38H52N8O5 and a molecular weight of 700.89 g/mol. Its IUPAC name is 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane.

Molecular Properties

• Compound Name: 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane
• PubChem CID: 178044685
• Molecular Formula: C38H52N8O5
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.41
• IUPAC Name: 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane
• SMILES: CC.CC.C[C@H](Oc1cc(N2CCN3C(=O)OCC3(CO)C2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CCCN1C
• InChI: InChI=1S/C34H40N8O5.2C2H6/c1-20(25-6-4-12-40(25)2)46-27-15-26(41-13-14-42-32(44)45-19-33(42,17-41)18-43)37-31(38-27)29-22-5-3-10-34(30(22)47-39-29)11-9-21-7-8-24(36)23(16-35)28(21)34;2*1-2/h7-8,15,20,25,43H,3-6,9-14,17-19,36H2,1-2H3;2*1-2H3/t20-,25?,33?,34?;;/m0../s1
• InChIKey: XGKMPPVMKGVZPX-LFWUILJFSA-N
• XLogP: 5.07
• TPSA: 167.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane?

The IUPAC name of 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane (CID 178044685) is 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane.

What is the SMILES notation for 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane?

The canonical SMILES for 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane is CC.CC.C[C@H](Oc1cc(N2CCN3C(=O)OCC3(CO)C2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CCCN1C.

What is the InChIKey of 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane?

The InChIKey is XGKMPPVMKGVZPX-LFWUILJFSA-N. The full InChI is InChI=1S/C34H40N8O5.2C2H6/c1-20(25-6-4-12-40(25)2)46-27-15-26(41-13-14-42-32(44)45-19-33(42,17-41)18-43)37-31(38-27)29-22-5-3-10-34(30(22)47-39-29)11-9-21-7-8-24(36)23(16-35)28(21)34;2*1-2/h7-8,15,20,25,43H,3-6,9-14,17-19,36H2,1-2H3;2*1-2H3/t20-,25?,33?,34?;;/m0../s1.

What are the key properties of 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane?

3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane has a molecular weight of 700.89 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane is sourced from PubChem (CID 178044685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).