N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide

C54H67N9O6S — CID 172513924

About N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide (PubChem CID 172513924) has the molecular formula C54H67N9O6S and a molecular weight of 970.25 g/mol. Its IUPAC name is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide
• PubChem CID: 172513924
• Molecular Formula: C54H67N9O6S
• Molecular Weight: 970.25 g/mol
• Exact Mass: 969.49
• IUPAC Name: N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)CCCCCCCN5CC6(CCN(Cc7ccc(COc8cccc9c8CN(C8CCC(=O)NC8=O)C9=O)cc7)C6)C5)c4)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C54H67N9O6S/c1-37-50(55)54(36-69-37)21-25-62(26-22-54)46-28-57-49(29-56-46)70-41-10-7-9-40(27-41)58-47(64)13-5-3-2-4-6-23-61-34-53(35-61)20-24-60(33-53)30-38-14-16-39(17-15-38)32-68-45-12-8-11-42-43(45)31-63(52(42)67)44-18-19-48(65)59-51(44)66/h7-12,14-17,27-29,37,44,50H,2-6,13,18-26,30-36,55H2,1H3,(H,58,64)(H,59,65,66)/t37-,44?,50+/m0/s1
• InChIKey: NWRSCKBFDIHAKY-WJGYGSNESA-N
• XLogP: 6.79
• TPSA: 175.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.25
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide?

The IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide (CID 172513924) is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide.

What is the SMILES notation for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide?

The canonical SMILES for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)CCCCCCCN5CC6(CCN(Cc7ccc(COc8cccc9c8CN(C8CCC(=O)NC8=O)C9=O)cc7)C6)C5)c4)cn3)CC2)[C@@H]1N.

What is the InChIKey of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide?

The InChIKey is NWRSCKBFDIHAKY-WJGYGSNESA-N. The full InChI is InChI=1S/C54H67N9O6S/c1-37-50(55)54(36-69-37)21-25-62(26-22-54)46-28-57-49(29-56-46)70-41-10-7-9-40(27-41)58-47(64)13-5-3-2-4-6-23-61-34-53(35-61)20-24-60(33-53)30-38-14-16-39(17-15-38)32-68-45-12-8-11-42-43(45)31-63(52(42)67)44-18-19-48(65)59-51(44)66/h7-12,14-17,27-29,37,44,50H,2-6,13,18-26,30-36,55H2,1H3,(H,58,64)(H,59,65,66)/t37-,44?,50+/m0/s1.

What are the key properties of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide?

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide has a molecular weight of 970.25 g/mol, XLogP of 6.79, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-8-[7-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]octanamide is sourced from PubChem (CID 172513924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).