3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide

C52H62N10O4 — CID 170008848

About 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 170008848) has the molecular formula C52H62N10O4 and a molecular weight of 891.13 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 170008848
• Molecular Formula: C52H62N10O4
• Molecular Weight: 891.13 g/mol
• Exact Mass: 890.50
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide
• SMILES: C=CN(C(=O)c1nc(C(C)(C)C)no1)[C@H](C)c1ccc(-c2ncnc3[nH]c4c(c23)CCC(N2CCC3(CC2)CCN(C2CC(c5ccc(NC6CCC(=O)NC6=O)cc5)C2)CC3)=C4)cc1C
• InChI: InChI=1S/C52H62N10O4/c1-7-62(49(65)48-58-50(59-66-48)51(4,5)6)32(3)39-14-10-34(26-31(39)2)45-44-40-15-13-37(29-42(40)56-46(44)54-30-53-45)60-22-18-52(19-23-60)20-24-61(25-21-52)38-27-35(28-38)33-8-11-36(12-9-33)55-41-16-17-43(63)57-47(41)64/h7-12,14,26,29-30,32,35,38,41,55H,1,13,15-25,27-28H2,2-6H3,(H,53,54,56)(H,57,63,64)/t32-,35?,38?,41?/m1/s1
• InChIKey: RTAVLEHMUZHMTH-YWKBKMEPSA-N
• XLogP: 8.59
• TPSA: 165.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.13
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide (CID 170008848) is 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide is C=CN(C(=O)c1nc(C(C)(C)C)no1)[C@H](C)c1ccc(-c2ncnc3[nH]c4c(c23)CCC(N2CCC3(CC2)CCN(C2CC(c5ccc(NC6CCC(=O)NC6=O)cc5)C2)CC3)=C4)cc1C.

What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is RTAVLEHMUZHMTH-YWKBKMEPSA-N. The full InChI is InChI=1S/C52H62N10O4/c1-7-62(49(65)48-58-50(59-66-48)51(4,5)6)32(3)39-14-10-34(26-31(39)2)45-44-40-15-13-37(29-42(40)56-46(44)54-30-53-45)60-22-18-52(19-23-60)20-24-61(25-21-52)38-27-35(28-38)33-8-11-36(12-9-33)55-41-16-17-43(63)57-47(41)64/h7-12,14,26,29-30,32,35,38,41,55H,1,13,15-25,27-28H2,2-6H3,(H,53,54,56)(H,57,63,64)/t32-,35?,38?,41?/m1/s1.

What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 891.13 g/mol, XLogP of 8.59, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[7-[9-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6,9-dihydro-5H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]ethyl]-N-ethenyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 170008848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).