4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile

C25H31N3O2 — CID 153386845

IUPAC4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(CC2COC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C25H31N3O2/c1-4-21-8-5-17(2)27(21)14-25(29)24-12-23(11-20-15-30-16-20)28(18(24)3)22-9-6-19(13-26)7-10-22/h6-7,9-10,12,17,20-21H,4-5,8,11,14-16H2,1-3H3
InChIKeyYUXCMMPGNMOHDB-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.29
Rot. Bonds7

About 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile

4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile (PubChem CID 153386845) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile
PubChem CID153386845
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(CC2COC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C25H31N3O2/c1-4-21-8-5-17(2)27(21)14-25(29)24-12-23(11-20-15-30-16-20)28(18(24)3)22-9-6-19(13-26)7-10-22/h6-7,9-10,12,17,20-21H,4-5,8,11,14-16H2,1-3H3
InChIKeyYUXCMMPGNMOHDB-UHFFFAOYSA-N
XLogP4.29
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile (CID 153386845) is 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile is CCC1CCC(C)N1CC(=O)c1cc(CC2COC2)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile?
The InChIKey is YUXCMMPGNMOHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-21-8-5-17(2)27(21)14-25(29)24-12-23(11-20-15-30-16-20)28(18(24)3)22-9-6-19(13-26)7-10-22/h6-7,9-10,12,17,20-21H,4-5,8,11,14-16H2,1-3H3.
What are the key properties of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile?
4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile has a molecular weight of 405.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).