ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one

C22H32N2O — CID 143404370

IUPACethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one
SMILESC/C=C\C/C=C(\C)CN1C(=O)c2ccccc2C12CCNCC2.CC
InChIInChI=1S/C20H26N2O.C2H6/c1-3-4-5-8-16(2)15-22-19(23)17-9-6-7-10-18(17)20(22)11-13-21-14-12-20;1-2/h3-4,6-10,21H,5,11-15H2,1-2H3;1-2H3/b4-3-,16-8+;
InChIKeyBFRWMMCJTZQKSE-LYJSSZDQSA-N
MW340.51 g/mol
LogP4.66
Rot. Bonds4

About ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one

ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one (PubChem CID 143404370) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Nameethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one
PubChem CID143404370
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Nameethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one
SMILESC/C=C\C/C=C(\C)CN1C(=O)c2ccccc2C12CCNCC2.CC
InChIInChI=1S/C20H26N2O.C2H6/c1-3-4-5-8-16(2)15-22-19(23)17-9-6-7-10-18(17)20(22)11-13-21-14-12-20;1-2/h3-4,6-10,21H,5,11-15H2,1-2H3;1-2H3/b4-3-,16-8+;
InChIKeyBFRWMMCJTZQKSE-LYJSSZDQSA-N
XLogP4.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one?
The IUPAC name of ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one (CID 143404370) is ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one.
What is the SMILES notation for ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one?
The canonical SMILES for ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one is C/C=C\C/C=C(\C)CN1C(=O)c2ccccc2C12CCNCC2.CC.
What is the InChIKey of ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one?
The InChIKey is BFRWMMCJTZQKSE-LYJSSZDQSA-N. The full InChI is InChI=1S/C20H26N2O.C2H6/c1-3-4-5-8-16(2)15-22-19(23)17-9-6-7-10-18(17)20(22)11-13-21-14-12-20;1-2/h3-4,6-10,21H,5,11-15H2,1-2H3;1-2H3/b4-3-,16-8+;.
What are the key properties of ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one?
ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one has a molecular weight of 340.51 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one is sourced from PubChem (CID 143404370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).