(7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C35H45N7O5 — CID 178044302

About (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044302) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044302
• Molecular Formula: C35H45N7O5
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.35
• IUPAC Name: (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: CO[C@@H]1C[C@@H]([C@H](C)Oc2cc(OCC3(N(C)C)COC3)nc(-c3noc4c3CCC[C@@]43CCCc4ccc(N)c(C#N)c43)n2)N(C)C1
• InChI: InChI=1S/C35H45N7O5/c1-21(27-14-23(43-5)17-42(27)4)46-29-15-28(45-20-34(41(2)3)18-44-19-34)38-33(39-29)31-24-9-7-13-35(32(24)47-40-31)12-6-8-22-10-11-26(37)25(16-36)30(22)35/h10-11,15,21,23,27H,6-9,12-14,17-20,37H2,1-5H3/t21-,23+,27-,35+/m0/s1
• InChIKey: WDQZATDOWSXZBR-ZKMZTQQNSA-N
• XLogP: 3.74
• TPSA: 145.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	3.74
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 (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044302) is (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is CO[C@@H]1C[C@@H]([C@H](C)Oc2cc(OCC3(N(C)C)COC3)nc(-c3noc4c3CCC[C@@]43CCCc4ccc(N)c(C#N)c43)n2)N(C)C1.

What is the InChIKey of (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is WDQZATDOWSXZBR-ZKMZTQQNSA-N. The full InChI is InChI=1S/C35H45N7O5/c1-21(27-14-23(43-5)17-42(27)4)46-29-15-28(45-20-34(41(2)3)18-44-19-34)38-33(39-29)31-24-9-7-13-35(32(24)47-40-31)12-6-8-22-10-11-26(37)25(16-36)30(22)35/h10-11,15,21,23,27H,6-9,12-14,17-20,37H2,1-5H3/t21-,23+,27-,35+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 643.79 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).