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

C27H35N3O2 — CID 153386646

IUPAC4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(CCCC2COC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C27H35N3O2/c1-4-23-11-8-19(2)29(23)16-27(31)26-14-25(7-5-6-22-17-32-18-22)30(20(26)3)24-12-9-21(15-28)10-13-24/h9-10,12-14,19,22-23H,4-8,11,16-18H2,1-3H3
InChIKeyYDLDITHWQCMVNU-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.07
Rot. Bonds9

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

4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile (PubChem CID 153386646) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile
PubChem CID153386646
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(CCCC2COC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C27H35N3O2/c1-4-23-11-8-19(2)29(23)16-27(31)26-14-25(7-5-6-22-17-32-18-22)30(20(26)3)24-12-9-21(15-28)10-13-24/h9-10,12-14,19,22-23H,4-8,11,16-18H2,1-3H3
InChIKeyYDLDITHWQCMVNU-UHFFFAOYSA-N
XLogP5.07
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.07
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-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile (CID 153386646) is 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile is CCC1CCC(C)N1CC(=O)c1cc(CCCC2COC2)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile?
The InChIKey is YDLDITHWQCMVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-4-23-11-8-19(2)29(23)16-27(31)26-14-25(7-5-6-22-17-32-18-22)30(20(26)3)24-12-9-21(15-28)10-13-24/h9-10,12-14,19,22-23H,4-8,11,16-18H2,1-3H3.
What are the key properties of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile?
4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile has a molecular weight of 433.60 g/mol, XLogP of 5.07, 9 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-[3-(oxetan-3-yl)propyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).