N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide

C25H33N3O3 — CID 144971249

IUPACN-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1cccc(NC(C)=O)c1)C(=O)C(C)O2
InChIInChI=1S/C25H33N3O3/c1-5-8-21(6-2)11-14-27-15-12-25(13-16-27)18-28(24(30)19(3)31-25)23-10-7-9-22(17-23)26-20(4)29/h5-10,17,19H,1-2,11-16,18H2,3-4H3,(H,26,29)/b21-8+
InChIKeyYLIDTEMLVNQTDK-ODCIPOBUSA-N
MW423.56 g/mol
LogP3.92
Rot. Bonds7

About N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide

N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide (PubChem CID 144971249) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide
PubChem CID144971249
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1cccc(NC(C)=O)c1)C(=O)C(C)O2
InChIInChI=1S/C25H33N3O3/c1-5-8-21(6-2)11-14-27-15-12-25(13-16-27)18-28(24(30)19(3)31-25)23-10-7-9-22(17-23)26-20(4)29/h5-10,17,19H,1-2,11-16,18H2,3-4H3,(H,26,29)/b21-8+
InChIKeyYLIDTEMLVNQTDK-ODCIPOBUSA-N
XLogP3.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide (CID 144971249) is N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide is C=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1cccc(NC(C)=O)c1)C(=O)C(C)O2.
What is the InChIKey of N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide?
The InChIKey is YLIDTEMLVNQTDK-ODCIPOBUSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-5-8-21(6-2)11-14-27-15-12-25(13-16-27)18-28(24(30)19(3)31-25)23-10-7-9-22(17-23)26-20(4)29/h5-10,17,19H,1-2,11-16,18H2,3-4H3,(H,26,29)/b21-8+.
What are the key properties of N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide?
N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide has a molecular weight of 423.56 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide is sourced from PubChem (CID 144971249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).