(7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C52H56N12O5S — CID 178088694

About (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178088694) has the molecular formula C52H56N12O5S and a molecular weight of 961.17 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178088694
• Molecular Formula: C52H56N12O5S
• Molecular Weight: 961.17 g/mol
• Exact Mass: 960.42
• IUPAC Name: (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CC5(C4)CN(CC4(COc6cc(Oc7cncnc7)nc(-c7noc8c7CCC[C@@]87CCCc8sc(N)c(C#N)c87)n6)CC4)C5)CC3)cc21
• InChI: InChI=1S/C52H56N12O5S/c1-62-38-18-31(6-7-34(38)44(60-62)36-8-9-40(65)57-49(36)66)30-10-16-64(17-11-30)32-20-51(21-32)26-63(27-51)25-50(14-15-50)28-67-41-19-42(68-33-23-55-29-56-24-33)59-48(58-41)45-35-4-2-12-52(46(35)69-61-45)13-3-5-39-43(52)37(22-53)47(54)70-39/h6-7,18-19,23-24,29-30,32,36H,2-5,8-17,20-21,25-28,54H2,1H3,(H,57,65,66)/t36?,52-/m0/s1
• InChIKey: GOQLZWKYKGBUTH-FIDVLAEESA-N
• XLogP: 7.10
• TPSA: 216.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.17
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178088694) is (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CC5(C4)CN(CC4(COc6cc(Oc7cncnc7)nc(-c7noc8c7CCC[C@@]87CCCc8sc(N)c(C#N)c87)n6)CC4)C5)CC3)cc21.

What is the InChIKey of (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is GOQLZWKYKGBUTH-FIDVLAEESA-N. The full InChI is InChI=1S/C52H56N12O5S/c1-62-38-18-31(6-7-34(38)44(60-62)36-8-9-40(65)57-49(36)66)30-10-16-64(17-11-30)32-20-51(21-32)26-63(27-51)25-50(14-15-50)28-67-41-19-42(68-33-23-55-29-56-24-33)59-48(58-41)45-35-4-2-12-52(46(35)69-61-45)13-3-5-39-43(52)37(22-53)47(54)70-39/h6-7,18-19,23-24,29-30,32,36H,2-5,8-17,20-21,25-28,54H2,1H3,(H,57,65,66)/t36?,52-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 961.17 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178088694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).