[5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone

C20H26N2O2 — CID 146358287

IUPAC[5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone
SMILESC=C(/C=C\C(=C/C)ON)C1=CCC(C(=O)N2CCCC2C)=CC=C1
InChIInChI=1S/C20H26N2O2/c1-4-19(24-21)13-10-15(2)17-8-5-9-18(12-11-17)20(23)22-14-6-7-16(22)3/h4-5,8-11,13,16H,2,6-7,12,14,21H2,1,3H3/b13-10-,19-4+
InChIKeyGUDSOQHSUWKVQO-MDEHADNKSA-N
MW326.44 g/mol
LogP3.72
Rot. Bonds5

About [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone

[5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 146358287) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone
PubChem CID146358287
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name[5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone
SMILESC=C(/C=C\C(=C/C)ON)C1=CCC(C(=O)N2CCCC2C)=CC=C1
InChIInChI=1S/C20H26N2O2/c1-4-19(24-21)13-10-15(2)17-8-5-9-18(12-11-17)20(23)22-14-6-7-16(22)3/h4-5,8-11,13,16H,2,6-7,12,14,21H2,1,3H3/b13-10-,19-4+
InChIKeyGUDSOQHSUWKVQO-MDEHADNKSA-N
XLogP3.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone (CID 146358287) is [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone is C=C(/C=C\C(=C/C)ON)C1=CCC(C(=O)N2CCCC2C)=CC=C1.
What is the InChIKey of [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is GUDSOQHSUWKVQO-MDEHADNKSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-4-19(24-21)13-10-15(2)17-8-5-9-18(12-11-17)20(23)22-14-6-7-16(22)3/h4-5,8-11,13,16H,2,6-7,12,14,21H2,1,3H3/b13-10-,19-4+.
What are the key properties of [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone?
[5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 326.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3Z,5E)-5-aminooxyhepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-trien-1-yl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 146358287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).