(7S)-2'-amino-3-[6-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C42H49N11O4S — CID 176946613

About (7S)-2'-amino-3-[6-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946613) has the molecular formula C42H49N11O4S and a molecular weight of 803.99 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946613
• Molecular Formula: C42H49N11O4S
• Molecular Weight: 803.99 g/mol
• Exact Mass: 803.37
• IUPAC Name: (7S)-2'-amino-3-[6-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: COC1CC([C@H](C)Oc2nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)cc(C3CCC4(C3)CN(C(=O)n3ncc(C#N)n3)C4C3CCC3)n2)N(C)C1
• InChI: InChI=1S/C42H49N11O4S/c1-23(32-15-27(55-3)21-51(32)2)56-39-47-30(25-11-14-41(17-25)22-52(37(41)24-7-4-8-24)40(54)53-46-20-26(18-43)49-53)16-31(48-39)35-28-9-5-12-42(36(28)50-57-35)13-6-10-33-34(42)29(19-44)38(45)58-33/h16,20,23-25,27,32,37H,4-15,17,21-22,45H2,1-3H3/t23-,25?,27?,32?,37?,41?,42-/m0/s1
• InChIKey: RYLXYGDOICTKFO-SJUOPEEQSA-N
• XLogP: 5.96
• TPSA: 198.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.99
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946613) is (7S)-2'-amino-3-[6-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is COC1CC([C@H](C)Oc2nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)cc(C3CCC4(C3)CN(C(=O)n3ncc(C#N)n3)C4C3CCC3)n2)N(C)C1.

What is the InChIKey of (7S)-2'-amino-3-[6-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is RYLXYGDOICTKFO-SJUOPEEQSA-N. The full InChI is InChI=1S/C42H49N11O4S/c1-23(32-15-27(55-3)21-51(32)2)56-39-47-30(25-11-14-41(17-25)22-52(37(41)24-7-4-8-24)40(54)53-46-20-26(18-43)49-53)16-31(48-39)35-28-9-5-12-42(36(28)50-57-35)13-6-10-33-34(42)29(19-44)38(45)58-33/h16,20,23-25,27,32,37H,4-15,17,21-22,45H2,1-3H3/t23-,25?,27?,32?,37?,41?,42-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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 803.99 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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 176946613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).