1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione

C28H40N2O3 — CID 110559719

IUPAC1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCCC(CO)C2)C(=O)N1C1CCCCCCCCCCC1
InChIInChI=1S/C28H40N2O3/c31-21-22-14-13-19-29(20-22)26-25(23-15-9-8-10-16-23)27(32)30(28(26)33)24-17-11-6-4-2-1-3-5-7-12-18-24/h8-10,15-16,22,24,31H,1-7,11-14,17-21H2
InChIKeyGAYIBIKDAFTLMB-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.14
Rot. Bonds4

About 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione

1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione (PubChem CID 110559719) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
PubChem CID110559719
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
SMILESO=C1C(c2ccccc2)=C(N2CCCC(CO)C2)C(=O)N1C1CCCCCCCCCCC1
InChIInChI=1S/C28H40N2O3/c31-21-22-14-13-19-29(20-22)26-25(23-15-9-8-10-16-23)27(32)30(28(26)33)24-17-11-6-4-2-1-3-5-7-12-18-24/h8-10,15-16,22,24,31H,1-7,11-14,17-21H2
InChIKeyGAYIBIKDAFTLMB-UHFFFAOYSA-N
XLogP5.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553191
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566084
3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558676
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559438
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1-(4-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560496
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-phenylpyrrole-2,5-dione
CID 110559596
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559018
1-cyclohexyl-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559607
1-(3-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560383
1-(furan-2-ylmethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559126
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578

Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione (CID 110559719) is 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione is O=C1C(c2ccccc2)=C(N2CCCC(CO)C2)C(=O)N1C1CCCCCCCCCCC1.
What is the InChIKey of 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione?
The InChIKey is GAYIBIKDAFTLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c31-21-22-14-13-19-29(20-22)26-25(23-15-9-8-10-16-23)27(32)30(28(26)33)24-17-11-6-4-2-1-3-5-7-12-18-24/h8-10,15-16,22,24,31H,1-7,11-14,17-21H2.
What are the key properties of 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione?
1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione has a molecular weight of 452.64 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).