(3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C51H58N4O7 — CID 170729932

About (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170729932) has the molecular formula C51H58N4O7 and a molecular weight of 839.05 g/mol. Its IUPAC name is (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 170729932
• Molecular Formula: C51H58N4O7
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.43
• IUPAC Name: (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: COC1=CC(N2CCC3(CC2)CC(CN2CCC4(CC2)COc2c4ccc4c2CN([C@H]2CCC(=O)NC2=O)C4=O)CO3)=CCC1[C@H]1c2ccc(O)cc2CC[C@H]1c1ccccc1
• InChI: InChI=1S/C51H58N4O7/c1-60-44-26-35(8-11-40(44)46-37(33-5-3-2-4-6-33)10-7-34-25-36(56)9-12-38(34)46)54-23-19-51(20-24-54)27-32(30-62-51)28-53-21-17-50(18-22-53)31-61-47-41-29-55(43-15-16-45(57)52-48(43)58)49(59)39(41)13-14-42(47)50/h2-6,8-9,12-14,25-26,32,37,40,43,46,56H,7,10-11,15-24,27-31H2,1H3,(H,52,57,58)/t32?,37-,40?,43-,46+/m0/s1
• InChIKey: NKAASRWJSWWEJX-LWDDLRNFSA-N
• XLogP: 6.70
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.05
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170729932) is (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is COC1=CC(N2CCC3(CC2)CC(CN2CCC4(CC2)COc2c4ccc4c2CN([C@H]2CCC(=O)NC2=O)C4=O)CO3)=CCC1[C@H]1c2ccc(O)cc2CC[C@H]1c1ccccc1.

What is the InChIKey of (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is NKAASRWJSWWEJX-LWDDLRNFSA-N. The full InChI is InChI=1S/C51H58N4O7/c1-60-44-26-35(8-11-40(44)46-37(33-5-3-2-4-6-33)10-7-34-25-36(56)9-12-38(34)46)54-23-19-51(20-24-54)27-32(30-62-51)28-53-21-17-50(18-22-53)31-61-47-41-29-55(43-15-16-45(57)52-48(43)58)49(59)39(41)13-14-42(47)50/h2-6,8-9,12-14,25-26,32,37,40,43,46,56H,7,10-11,15-24,27-31H2,1H3,(H,52,57,58)/t32?,37-,40?,43-,46+/m0/s1.

What are the key properties of (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

(3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 839.05 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[[8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxycyclohexa-1,5-dien-1-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170729932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).