5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

C42H59NO5 — CID 162791613

IUPAC5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCCCCCc1cccc(CC2CC(C(O)CC3CCCC34CCCC4)N3CCC=C4OC(=C5OC(=O)C(C)=C5OC)C(C)C4C3C2)c1
InChIInChI=1S/C42H59NO5/c1-5-6-7-13-29-14-10-15-30(22-29)23-31-24-33(35(44)26-32-16-11-20-42(32)18-8-9-19-42)43-21-12-17-36-37(34(43)25-31)27(2)39(47-36)40-38(46-4)28(3)41(45)48-40/h10,14-15,17,22,27,31-35,37,44H,5-9,11-13,16,18-21,23-26H2,1-4H3
InChIKeyHSZVPEWOXCAXQJ-UHFFFAOYSA-N
MW657.94 g/mol
LogP8.78
Rot. Bonds10

About 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 162791613) has the molecular formula C42H59NO5 and a molecular weight of 657.94 g/mol. Its IUPAC name is 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID162791613
Molecular FormulaC42H59NO5
Molecular Weight657.94 g/mol
Exact Mass657.44
IUPAC Name5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCCCCCc1cccc(CC2CC(C(O)CC3CCCC34CCCC4)N3CCC=C4OC(=C5OC(=O)C(C)=C5OC)C(C)C4C3C2)c1
InChIInChI=1S/C42H59NO5/c1-5-6-7-13-29-14-10-15-30(22-29)23-31-24-33(35(44)26-32-16-11-20-42(32)18-8-9-19-42)43-21-12-17-36-37(34(43)25-31)27(2)39(47-36)40-38(46-4)28(3)41(45)48-40/h10,14-15,17,22,27,31-35,37,44H,5-9,11-13,16,18-21,23-26H2,1-4H3
InChIKeyHSZVPEWOXCAXQJ-UHFFFAOYSA-N
XLogP8.78
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (CID 162791613) is 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is CCCCCc1cccc(CC2CC(C(O)CC3CCCC34CCCC4)N3CCC=C4OC(=C5OC(=O)C(C)=C5OC)C(C)C4C3C2)c1.
What is the InChIKey of 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is HSZVPEWOXCAXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59NO5/c1-5-6-7-13-29-14-10-15-30(22-29)23-31-24-33(35(44)26-32-16-11-20-42(32)18-8-9-19-42)43-21-12-17-36-37(34(43)25-31)27(2)39(47-36)40-38(46-4)28(3)41(45)48-40/h10,14-15,17,22,27,31-35,37,44H,5-9,11-13,16,18-21,23-26H2,1-4H3.
What are the key properties of 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 657.94 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 162791613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).