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

C26H33N3O2 — CID 153386649

IUPAC4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C(C)CCC2C(C)C)cc(CC2COC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C26H33N3O2/c1-17(2)25-10-5-18(3)28(25)14-26(30)24-12-23(11-21-15-31-16-21)29(19(24)4)22-8-6-20(13-27)7-9-22/h6-9,12,17-18,21,25H,5,10-11,14-16H2,1-4H3
InChIKeyUDVZCMPJFRYJHG-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.54
Rot. Bonds7

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

4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile (PubChem CID 153386649) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile
PubChem CID153386649
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C(C)CCC2C(C)C)cc(CC2COC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C26H33N3O2/c1-17(2)25-10-5-18(3)28(25)14-26(30)24-12-23(11-21-15-31-16-21)29(19(24)4)22-8-6-20(13-27)7-9-22/h6-9,12,17-18,21,25H,5,10-11,14-16H2,1-4H3
InChIKeyUDVZCMPJFRYJHG-UHFFFAOYSA-N
XLogP4.54
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.54
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-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile (CID 153386649) is 4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2C(C)CCC2C(C)C)cc(CC2COC2)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile?
The InChIKey is UDVZCMPJFRYJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-17(2)25-10-5-18(3)28(25)14-26(30)24-12-23(11-21-15-31-16-21)29(19(24)4)22-8-6-20(13-27)7-9-22/h6-9,12,17-18,21,25H,5,10-11,14-16H2,1-4H3.
What are the key properties of 4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile?
4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile has a molecular weight of 419.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-[2-(2-methyl-5-propan-2-ylpyrrolidin-1-yl)acetyl]-5-(oxetan-3-ylmethyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).