9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane

C36H49NO2 — CID 170729428

About 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane

9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 170729428) has the molecular formula C36H49NO2 and a molecular weight of 527.79 g/mol. Its IUPAC name is 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane
• PubChem CID: 170729428
• Molecular Formula: C36H49NO2
• Molecular Weight: 527.79 g/mol
• Exact Mass: 527.38
• IUPAC Name: 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane
• SMILES: C/C=C(\C=C/CC)C1CCc2cc(OC(C)(C)C)ccc2C1c1ccc(N2CCC3(CCCCO3)CC2)cc1
• InChI: InChI=1S/C36H49NO2/c1-6-8-11-27(7-2)32-18-14-29-26-31(39-35(3,4)5)17-19-33(29)34(32)28-12-15-30(16-13-28)37-23-21-36(22-24-37)20-9-10-25-38-36/h7-8,11-13,15-17,19,26,32,34H,6,9-10,14,18,20-25H2,1-5H3/b11-8-,27-7+
• InChIKey: XLCHYMWYNIBGTC-FNCDYNFXSA-N
• XLogP: 9.01
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.79
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane?

The IUPAC name of 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane (CID 170729428) is 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane.

What is the SMILES notation for 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane?

The canonical SMILES for 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane is C/C=C(\C=C/CC)C1CCc2cc(OC(C)(C)C)ccc2C1c1ccc(N2CCC3(CCCCO3)CC2)cc1.

What is the InChIKey of 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane?

The InChIKey is XLCHYMWYNIBGTC-FNCDYNFXSA-N. The full InChI is InChI=1S/C36H49NO2/c1-6-8-11-27(7-2)32-18-14-29-26-31(39-35(3,4)5)17-19-33(29)34(32)28-12-15-30(16-13-28)37-23-21-36(22-24-37)20-9-10-25-38-36/h7-8,11-13,15-17,19,26,32,34H,6,9-10,14,18,20-25H2,1-5H3/b11-8-,27-7+.

What are the key properties of 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane?

9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 527.79 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 170729428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).