(7S)-2'-amino-3-[4-[[1-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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

C49H53N9O6S — CID 178088709

About (7S)-2'-amino-3-[4-[[1-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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 178088709) has the molecular formula C49H53N9O6S and a molecular weight of 896.09 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[[1-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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: 178088709
• Molecular Formula: C49H53N9O6S
• Molecular Weight: 896.09 g/mol
• Exact Mass: 895.38
• IUPAC Name: (7S)-2'-amino-3-[4-[[1-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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: N#Cc1c(N)sc2c1[C@@]1(CCC2)CCCc2c(-c3nc(OCC4(CN5CCC6(CCC(Oc7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)cc(Oc4cncnc4)n3)noc21
• InChI: InChI=1S/C49H53N9O6S/c50-24-36-41-37(65-44(36)51)4-2-14-49(41)13-1-3-35-42(57-64-43(35)49)45-55-39(23-40(56-45)63-33-25-52-29-53-26-33)61-28-48(17-18-48)27-58-21-19-47(20-22-58)15-11-32(12-16-47)62-31-7-5-30(6-8-31)34-9-10-38(59)54-46(34)60/h5-8,23,25-26,29,32,34H,1-4,9-22,27-28,51H2,(H,54,59,60)/t34?,49-/m0/s1
• InChIKey: INRWWSUIRNQZBY-FRYSBMNESA-N
• XLogP: 7.97
• TPSA: 204.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.09
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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 178088709) is (7S)-2'-amino-3-[4-[[1-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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 N#Cc1c(N)sc2c1[C@@]1(CCC2)CCCc2c(-c3nc(OCC4(CN5CCC6(CCC(Oc7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)cc(Oc4cncnc4)n3)noc21.

What is the InChIKey of (7S)-2'-amino-3-[4-[[1-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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 INRWWSUIRNQZBY-FRYSBMNESA-N. The full InChI is InChI=1S/C49H53N9O6S/c50-24-36-41-37(65-44(36)51)4-2-14-49(41)13-1-3-35-42(57-64-43(35)49)45-55-39(23-40(56-45)63-33-25-52-29-53-26-33)61-28-48(17-18-48)27-58-21-19-47(20-22-58)15-11-32(12-16-47)62-31-7-5-30(6-8-31)34-9-10-38(59)54-46(34)60/h5-8,23,25-26,29,32,34H,1-4,9-22,27-28,51H2,(H,54,59,60)/t34?,49-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[[1-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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 896.09 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[[1-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-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 178088709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).