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

C24H32N2O4 — CID 110566084

IUPAC1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCCC(CO)C2)C(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C24H32N2O4/c1-30-20-13-7-6-12-19(20)21-22(25-14-8-9-17(15-25)16-27)24(29)26(23(21)28)18-10-4-2-3-5-11-18/h6-7,12-13,17-18,27H,2-5,8-11,14-16H2,1H3
InChIKeyNOAOUHKJUASTNL-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.20
Rot. Bonds5

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

1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566084) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566084
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCCC(CO)C2)C(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C24H32N2O4/c1-30-20-13-7-6-12-19(20)21-22(25-14-8-9-17(15-25)16-27)24(29)26(23(21)28)18-10-4-2-3-5-11-18/h6-7,12-13,17-18,27H,2-5,8-11,14-16H2,1H3
InChIKeyNOAOUHKJUASTNL-UHFFFAOYSA-N
XLogP3.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567441
1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559719
1-(3,5-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565210
1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110566042
4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110567656
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110567350
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553191
1-(4-chloro-2-methylphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567542
1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564302
1-cyclohexyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110566056
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 110579824

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566084) is 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCCC(CO)C2)C(=O)N(C2CCCCCC2)C1=O.
What is the InChIKey of 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is NOAOUHKJUASTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-30-20-13-7-6-12-19(20)21-22(25-14-8-9-17(15-25)16-27)24(29)26(23(21)28)18-10-4-2-3-5-11-18/h6-7,12-13,17-18,27H,2-5,8-11,14-16H2,1H3.
What are the key properties of 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 412.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).