1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile

C26H32N4O2 — CID 24848780

IUPAC1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile
SMILESCCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCC(C#N)(c3ccccc3)CC1)C2=O
InChIInChI=1S/C26H32N4O2/c1-4-5-13-29-19(2)22-23(20(29)3)25(32)30(24(22)31)17-16-28-14-11-26(18-27,12-15-28)21-9-7-6-8-10-21/h6-10H,4-5,11-17H2,1-3H3
InChIKeyWUSYCZRASGBFMY-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.06
Rot. Bonds7

About 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile

1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 24848780) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID24848780
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile
SMILESCCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCC(C#N)(c3ccccc3)CC1)C2=O
InChIInChI=1S/C26H32N4O2/c1-4-5-13-29-19(2)22-23(20(29)3)25(32)30(24(22)31)17-16-28-14-11-26(18-27,12-15-28)21-9-7-6-8-10-21/h6-10H,4-5,11-17H2,1-3H3
InChIKeyWUSYCZRASGBFMY-UHFFFAOYSA-N
XLogP4.06
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile (CID 24848780) is 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile is CCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCC(C#N)(c3ccccc3)CC1)C2=O.
What is the InChIKey of 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is WUSYCZRASGBFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-4-5-13-29-19(2)22-23(20(29)3)25(32)30(24(22)31)17-16-28-14-11-26(18-27,12-15-28)21-9-7-6-8-10-21/h6-10H,4-5,11-17H2,1-3H3.
What are the key properties of 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile?
1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 432.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 24848780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).