1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one

C47H53N3O4 — CID 170729350

About 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one

1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one (PubChem CID 170729350) has the molecular formula C47H53N3O4 and a molecular weight of 723.96 g/mol. Its IUPAC name is 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one
• PubChem CID: 170729350
• Molecular Formula: C47H53N3O4
• Molecular Weight: 723.96 g/mol
• Exact Mass: 723.40
• IUPAC Name: 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one
• SMILES: Cc1cc2c(c3c1C(=O)NC3)OCC21CCN(CC2CCC3(CCN(c4ccc(C5c6ccc(O)cc6CCC5c5ccccc5)cc4)CC3)OC2)CC1
• InChI: InChI=1S/C47H53N3O4/c1-31-25-41-44(40-27-48-45(52)42(31)40)53-30-46(41)17-21-49(22-18-46)28-32-15-16-47(54-29-32)19-23-50(24-20-47)36-10-7-34(8-11-36)43-38(33-5-3-2-4-6-33)13-9-35-26-37(51)12-14-39(35)43/h2-8,10-12,14,25-26,32,38,43,51H,9,13,15-24,27-30H2,1H3,(H,48,52)
• InChIKey: OIDYOXOIOAPYHC-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.96
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one?

The IUPAC name of 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one (CID 170729350) is 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one.

What is the SMILES notation for 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one?

The canonical SMILES for 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one is Cc1cc2c(c3c1C(=O)NC3)OCC21CCN(CC2CCC3(CCN(c4ccc(C5c6ccc(O)cc6CCC5c5ccccc5)cc4)CC3)OC2)CC1.

What is the InChIKey of 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one?

The InChIKey is OIDYOXOIOAPYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N3O4/c1-31-25-41-44(40-27-48-45(52)42(31)40)53-30-46(41)17-21-49(22-18-46)28-32-15-16-47(54-29-32)19-23-50(24-20-47)36-10-7-34(8-11-36)43-38(33-5-3-2-4-6-33)13-9-35-26-37(51)12-14-39(35)43/h2-8,10-12,14,25-26,32,38,43,51H,9,13,15-24,27-30H2,1H3,(H,48,52).

What are the key properties of 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one?

1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one has a molecular weight of 723.96 g/mol, XLogP of 8.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[9-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-5-methylspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one is sourced from PubChem (CID 170729350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).