1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione

C27H39N3O2 — CID 110559713

IUPAC1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccccc3)C(=O)N(C3CCCCCCCCCCC3)C2=O)CC1
InChIInChI=1S/C27H39N3O2/c1-28-18-20-29(21-19-28)25-24(22-14-10-9-11-15-22)26(31)30(27(25)32)23-16-12-7-5-3-2-4-6-8-13-17-23/h9-11,14-15,23H,2-8,12-13,16-21H2,1H3
InChIKeyZCYMSJFJQSUKLR-UHFFFAOYSA-N
MW437.63 g/mol
LogP4.69
Rot. Bonds3

About 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione

1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110559713) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110559713
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccccc3)C(=O)N(C3CCCCCCCCCCC3)C2=O)CC1
InChIInChI=1S/C27H39N3O2/c1-28-18-20-29(21-19-28)25-24(22-14-10-9-11-15-22)26(31)30(27(25)32)23-16-12-7-5-3-2-4-6-8-13-17-23/h9-11,14-15,23H,2-8,12-13,16-21H2,1H3
InChIKeyZCYMSJFJQSUKLR-UHFFFAOYSA-N
XLogP4.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543967
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
1-(1-benzylpiperidin-4-yl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558575
1-cyclohexyl-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559607
1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110549121
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
CID 110559596
1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559719
1-cyclohexyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
CID 110559613
1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
CID 110559688
3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 645488

Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione (CID 110559713) is 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione is CN1CCN(C2=C(c3ccccc3)C(=O)N(C3CCCCCCCCCCC3)C2=O)CC1.
What is the InChIKey of 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is ZCYMSJFJQSUKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-28-18-20-29(21-19-28)25-24(22-14-10-9-11-15-22)26(31)30(27(25)32)23-16-12-7-5-3-2-4-6-8-13-17-23/h9-11,14-15,23H,2-8,12-13,16-21H2,1H3.
What are the key properties of 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione?
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 437.63 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).