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-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one

C47H53N3O5 — CID 170728686

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-methoxyspiro[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-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one (PubChem CID 170728686) has the molecular formula C47H53N3O5 and a molecular weight of 739.96 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-methoxyspiro[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-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one
• PubChem CID: 170728686
• Molecular Formula: C47H53N3O5
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.40
• 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-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one
• SMILES: COc1cc2c(c3c1C(=O)NC3)OCC21CCN(CC2CCC3(CCN(c4ccc(C5c6ccc(O)cc6CCC5c5ccccc5)cc4)CC3)OC2)CC1
• InChI: InChI=1S/C47H53N3O5/c1-53-41-26-40-44(39-27-48-45(52)43(39)41)54-30-46(40)17-21-49(22-18-46)28-31-15-16-47(55-29-31)19-23-50(24-20-47)35-10-7-33(8-11-35)42-37(32-5-3-2-4-6-32)13-9-34-25-36(51)12-14-38(34)42/h2-8,10-12,14,25-26,31,37,42,51H,9,13,15-24,27-30H2,1H3,(H,48,52)
• InChIKey: PORXXMOAUAIYFR-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 83.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxyspiro[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-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one (CID 170728686) 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-methoxyspiro[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-methoxyspiro[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-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one is COc1cc2c(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-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one?

The InChIKey is PORXXMOAUAIYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N3O5/c1-53-41-26-40-44(39-27-48-45(52)43(39)41)54-30-46(40)17-21-49(22-18-46)28-31-15-16-47(55-29-31)19-23-50(24-20-47)35-10-7-33(8-11-35)42-37(32-5-3-2-4-6-32)13-9-34-25-36(51)12-14-38(34)42/h2-8,10-12,14,25-26,31,37,42,51H,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-methoxyspiro[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-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one has a molecular weight of 739.96 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one is sourced from PubChem (CID 170728686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).