4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile

C27H29N3O3 — CID 110577686

IUPAC4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
SMILESCCCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C27H29N3O3/c1-4-13-33-23-11-7-21(8-12-23)24-25(29-16-18(2)14-19(3)17-29)27(32)30(26(24)31)22-9-5-20(15-28)6-10-22/h5-12,18-19H,4,13-14,16-17H2,1-3H3
InChIKeyINOHIJQYCXTHIF-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.61
Rot. Bonds6

About 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile

4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile (PubChem CID 110577686) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
PubChem CID110577686
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
SMILESCCCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C27H29N3O3/c1-4-13-33-23-11-7-21(8-12-23)24-25(29-16-18(2)14-19(3)17-29)27(32)30(26(24)31)22-9-5-20(15-28)6-10-22/h5-12,18-19H,4,13-14,16-17H2,1-3H3
InChIKeyINOHIJQYCXTHIF-UHFFFAOYSA-N
XLogP4.61
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
CID 110577687
3-(3,5-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577232
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methoxyphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110555605
4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577696
3-(3,5-dimethylpiperidin-1-yl)-1-propan-2-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577195
4-[3-ethylsulfanyl-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577700
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-piperidin-1-ylpyrrol-1-yl]benzonitrile
CID 110547979
3-(3,5-dimethylpiperidin-1-yl)-1-(4-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551828
1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577363
1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548061
3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305
3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577178

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile (CID 110577686) is 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile is CCCOc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile?
The InChIKey is INOHIJQYCXTHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-4-13-33-23-11-7-21(8-12-23)24-25(29-16-18(2)14-19(3)17-29)27(32)30(26(24)31)22-9-5-20(15-28)6-10-22/h5-12,18-19H,4,13-14,16-17H2,1-3H3.
What are the key properties of 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile?
4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile has a molecular weight of 443.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110577686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).