(3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C38H42N8O4 — CID 178044235

About (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

(3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044235) has the molecular formula C38H42N8O4 and a molecular weight of 674.81 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

• Compound Name: (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044235
• Molecular Formula: C38H42N8O4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.33
• IUPAC Name: (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: C[C@H](Oc1cc(N2Cc3ccn([C@H]4CCOC4)c(=O)c3C2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C38H42N8O4/c1-22(30-6-4-14-44(30)2)49-32-17-31(45-19-24-10-15-46(25-11-16-48-21-25)37(47)28(24)20-45)41-36(42-32)34-26-5-3-12-38(35(26)50-43-34)13-9-23-7-8-29(40)27(18-39)33(23)38/h7-8,10,15,17,22,25,30H,3-6,9,11-14,16,19-21,40H2,1-2H3/t22-,25-,30-,38-/m0/s1
• InChIKey: IKSVTTGZTKAJEC-DXFSXGKPSA-N
• XLogP: 4.66
• TPSA: 148.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
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 (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The IUPAC name of (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044235) is (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

What is the SMILES notation for (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The canonical SMILES for (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is C[C@H](Oc1cc(N2Cc3ccn([C@H]4CCOC4)c(=O)c3C2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is IKSVTTGZTKAJEC-DXFSXGKPSA-N. The full InChI is InChI=1S/C38H42N8O4/c1-22(30-6-4-14-44(30)2)49-32-17-31(45-19-24-10-15-46(25-11-16-48-21-25)37(47)28(24)20-45)41-36(42-32)34-26-5-3-12-38(35(26)50-43-34)13-9-23-7-8-29(40)27(18-39)33(23)38/h7-8,10,15,17,22,25,30H,3-6,9,11-14,16,19-21,40H2,1-2H3/t22-,25-,30-,38-/m0/s1.

What are the key properties of (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

(3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 674.81 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-oxo-5-[(3S)-oxolan-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).