4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C23H22N6O3 — CID 44592989

IUPAC4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCOc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C23H22N6O3/c1-32-21-19(3-2-9-26-21)22(30)29-10-8-20(23(29)31)27-13-18-12-25-15-28(18)14-17-6-4-16(11-24)5-7-17/h2-7,9,12,15,20,27H,8,10,13-14H2,1H3/t20-/m0/s1
InChIKeyWSZPVEPHZIBFKY-FQEVSTJZSA-N
MW430.47 g/mol
LogP1.74
Rot. Bonds7

About 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 44592989) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID44592989
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCOc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C23H22N6O3/c1-32-21-19(3-2-9-26-21)22(30)29-10-8-20(23(29)31)27-13-18-12-25-15-28(18)14-17-6-4-16(11-24)5-7-17/h2-7,9,12,15,20,27H,8,10,13-14H2,1H3/t20-/m0/s1
InChIKeyWSZPVEPHZIBFKY-FQEVSTJZSA-N
XLogP1.74
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 44592989) is 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is COc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is WSZPVEPHZIBFKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-32-21-19(3-2-9-26-21)22(30)29-10-8-20(23(29)31)27-13-18-12-25-15-28(18)14-17-6-4-16(11-24)5-7-17/h2-7,9,12,15,20,27H,8,10,13-14H2,1H3/t20-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 430.47 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-(2-methoxypyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 44592989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).