2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one

C27H39N3O — CID 70030296

IUPAC2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one
SMILESCC(C)=CCCC(C)=CCC/C(C)=C/CC1c2ccccc2C(=O)N1N1CCNCC1
InChIInChI=1S/C27H39N3O/c1-21(2)9-7-10-22(3)11-8-12-23(4)15-16-26-24-13-5-6-14-25(24)27(31)30(26)29-19-17-28-18-20-29/h5-6,9,11,13-15,26,28H,7-8,10,12,16-20H2,1-4H3/b22-11?,23-15+
InChIKeyHORHWVQAEVRVQT-DORLNVPESA-N
MW421.63 g/mol
LogP5.81
Rot. Bonds9

About 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one

2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one (PubChem CID 70030296) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one
PubChem CID70030296
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Name2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one
SMILESCC(C)=CCCC(C)=CCC/C(C)=C/CC1c2ccccc2C(=O)N1N1CCNCC1
InChIInChI=1S/C27H39N3O/c1-21(2)9-7-10-22(3)11-8-12-23(4)15-16-26-24-13-5-6-14-25(24)27(31)30(26)29-19-17-28-18-20-29/h5-6,9,11,13-15,26,28H,7-8,10,12,16-20H2,1-4H3/b22-11?,23-15+
InChIKeyHORHWVQAEVRVQT-DORLNVPESA-N
XLogP5.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]piperazine
CID 70588103
(2E,6E,10E)-3,7,11,15-tetramethyl-1-piperazin-1-ylhexadeca-2,6,10,14-tetraen-1-one
CID 70430197
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,4-diazepane
CID 44514516
2-[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 155816692
2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
CID 90661447
2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one
CID 90657799
2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674631

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one?
The IUPAC name of 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one (CID 70030296) is 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one?
The canonical SMILES for 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one is CC(C)=CCCC(C)=CCC/C(C)=C/CC1c2ccccc2C(=O)N1N1CCNCC1.
What is the InChIKey of 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one?
The InChIKey is HORHWVQAEVRVQT-DORLNVPESA-N. The full InChI is InChI=1S/C27H39N3O/c1-21(2)9-7-10-22(3)11-8-12-23(4)15-16-26-24-13-5-6-14-25(24)27(31)30(26)29-19-17-28-18-20-29/h5-6,9,11,13-15,26,28H,7-8,10,12,16-20H2,1-4H3/b22-11?,23-15+.
What are the key properties of 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one?
2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one has a molecular weight of 421.63 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-3-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one is sourced from PubChem (CID 70030296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).