4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile

C26H24N6O — CID 91366766

IUPAC4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncc(CNC3CCN(C(=O)c4cncc5ccccc45)C3)[nH]2)cc1
InChIInChI=1S/C26H24N6O/c27-12-19-7-5-18(6-8-19)11-25-30-15-22(31-25)14-29-21-9-10-32(17-21)26(33)24-16-28-13-20-3-1-2-4-23(20)24/h1-8,13,15-16,21,29H,9-11,14,17H2,(H,30,31)
InChIKeyFLBZISJVQJCKII-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.42
Rot. Bonds6

About 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile

4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile (PubChem CID 91366766) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile
PubChem CID91366766
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncc(CNC3CCN(C(=O)c4cncc5ccccc45)C3)[nH]2)cc1
InChIInChI=1S/C26H24N6O/c27-12-19-7-5-18(6-8-19)11-25-30-15-22(31-25)14-29-21-9-10-32(17-21)26(33)24-16-28-13-20-3-1-2-4-23(20)24/h1-8,13,15-16,21,29H,9-11,14,17H2,(H,30,31)
InChIKeyFLBZISJVQJCKII-UHFFFAOYSA-N
XLogP3.42
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile (CID 91366766) is 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cc2ncc(CNC3CCN(C(=O)c4cncc5ccccc45)C3)[nH]2)cc1.
What is the InChIKey of 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
The InChIKey is FLBZISJVQJCKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c27-12-19-7-5-18(6-8-19)11-25-30-15-22(31-25)14-29-21-9-10-32(17-21)26(33)24-16-28-13-20-3-1-2-4-23(20)24/h1-8,13,15-16,21,29H,9-11,14,17H2,(H,30,31).
What are the key properties of 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile?
4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[1-(isoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-imidazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 91366766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).