(7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C41H49N11O2S — CID 176946574

About (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946574) has the molecular formula C41H49N11O2S and a molecular weight of 759.98 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946574
• Molecular Formula: C41H49N11O2S
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.38
• IUPAC Name: (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H]1CNCCCN1c1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(C2CC3(C2)CC(C(C)(C)C)N(C(=O)n2cnc(C#N)c2)C3)n1
• InChI: InChI=1S/C41H49N11O2S/c1-24-20-45-12-7-13-51(24)37-47-29(25-15-40(16-25)17-32(39(2,3)4)52(22-40)38(53)50-21-26(18-42)46-23-50)14-30(48-37)34-27-8-5-10-41(35(27)49-54-34)11-6-9-31-33(41)28(19-43)36(44)55-31/h14,21,23-25,32,45H,5-13,15-17,20,22,44H2,1-4H3/t24-,25?,32?,40?,41-/m0/s1
• InChIKey: OPYKRZZFOWZTFL-KHLFDPLVSA-N
• XLogP: 6.51
• TPSA: 178.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946574) is (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CNCCCN1c1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(C2CC3(C2)CC(C(C)(C)C)N(C(=O)n2cnc(C#N)c2)C3)n1.

What is the InChIKey of (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is OPYKRZZFOWZTFL-KHLFDPLVSA-N. The full InChI is InChI=1S/C41H49N11O2S/c1-24-20-45-12-7-13-51(24)37-47-29(25-15-40(16-25)17-32(39(2,3)4)52(22-40)38(53)50-21-26(18-42)46-23-50)14-30(48-37)34-27-8-5-10-41(35(27)49-54-34)11-6-9-31-33(41)28(19-43)36(44)55-31/h14,21,23-25,32,45H,5-13,15-17,20,22,44H2,1-4H3/t24-,25?,32?,40?,41-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 759.98 g/mol, XLogP of 6.51, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[7-tert-butyl-6-(4-cyanoimidazole-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176946574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).