4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C26H29ClN6O — CID 56670047

IUPAC4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(CCCN)C2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C26H29ClN6O/c27-23-4-1-3-22(13-23)17-32-12-9-25(26(32)34)31(11-2-10-28)18-24-15-30-19-33(24)16-21-7-5-20(14-29)6-8-21/h1,3-8,13,15,19,25H,2,9-12,16-18,28H2
InChIKeyCDXIZXQBISVZMK-UHFFFAOYSA-N
MW477.01 g/mol
LogP3.41
Rot. Bonds10

About 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 56670047) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID56670047
Molecular FormulaC26H29ClN6O
Molecular Weight477.01 g/mol
Exact Mass476.21
IUPAC Name4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(CCCN)C2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C26H29ClN6O/c27-23-4-1-3-22(13-23)17-32-12-9-25(26(32)34)31(11-2-10-28)18-24-15-30-19-33(24)16-21-7-5-20(14-29)6-8-21/h1,3-8,13,15,19,25H,2,9-12,16-18,28H2
InChIKeyCDXIZXQBISVZMK-UHFFFAOYSA-N
XLogP3.41
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 56670047) is 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN(CCCN)C2CCN(Cc3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is CDXIZXQBISVZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O/c27-23-4-1-3-22(13-23)17-32-12-9-25(26(32)34)31(11-2-10-28)18-24-15-30-19-33(24)16-21-7-5-20(14-29)6-8-21/h1,3-8,13,15,19,25H,2,9-12,16-18,28H2.
What are the key properties of 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 477.01 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[3-aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56670047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).