3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C23H32N2O5 — CID 110556618

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C23H32N2O5/c1-16(2)30-13-5-12-25-22(27)20(18-7-9-19(29-3)10-8-18)21(23(25)28)24-11-4-6-17(14-24)15-26/h7-10,16-17,26H,4-6,11-15H2,1-3H3
InChIKeyNNGCORICWIBYIX-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.29
Rot. Bonds9

About 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110556618) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110556618
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C23H32N2O5/c1-16(2)30-13-5-12-25-22(27)20(18-7-9-19(29-3)10-8-18)21(23(25)28)24-11-4-6-17(14-24)15-26/h7-10,16-17,26H,4-6,11-15H2,1-3H3
InChIKeyNNGCORICWIBYIX-UHFFFAOYSA-N
XLogP2.29
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110556296
N-[4-[4-[3-(hydroxymethyl)piperidin-1-yl]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562777
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558865
1-[(4-fluorophenyl)methyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556647
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110556149
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541601
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557607
3-(3,4-dimethoxyphenyl)-1-hexyl-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110564491
1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575607
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452
1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557828

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110556618) is 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(CCCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is NNGCORICWIBYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-16(2)30-13-5-12-25-22(27)20(18-7-9-19(29-3)10-8-18)21(23(25)28)24-11-4-6-17(14-24)15-26/h7-10,16-17,26H,4-6,11-15H2,1-3H3.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 416.52 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110556618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).