2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile

C25H28N6O3 — CID 25138135

IUPAC2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
SMILESCc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C#N)ccc2o1
InChIInChI=1S/C25H28N6O3/c1-17-12-18-13-20(7-8-22(18)34-17)28-24(19(14-26)15-27)29-21-6-2-3-11-31(25(21)33)16-23(32)30-9-4-5-10-30/h7-8,12-13,21,28-29H,2-6,9-11,16H2,1H3/t21-/m0/s1
InChIKeyNGQJIZMPUWIXFI-NRFANRHFSA-N
MW460.54 g/mol
LogP3.00
Rot. Bonds6

About 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile

2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile (PubChem CID 25138135) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
PubChem CID25138135
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
SMILESCc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C#N)ccc2o1
InChIInChI=1S/C25H28N6O3/c1-17-12-18-13-20(7-8-22(18)34-17)28-24(19(14-26)15-27)29-21-6-2-3-11-31(25(21)33)16-23(32)30-9-4-5-10-30/h7-8,12-13,21,28-29H,2-6,9-11,16H2,1H3/t21-/m0/s1
InChIKeyNGQJIZMPUWIXFI-NRFANRHFSA-N
XLogP3.00
TPSA125.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile (CID 25138135) is 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile is Cc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C#N)ccc2o1.
What is the InChIKey of 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?
The InChIKey is NGQJIZMPUWIXFI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-17-12-18-13-20(7-8-22(18)34-17)28-24(19(14-26)15-27)29-21-6-2-3-11-31(25(21)33)16-23(32)30-9-4-5-10-30/h7-8,12-13,21,28-29H,2-6,9-11,16H2,1H3/t21-/m0/s1.
What are the key properties of 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?
2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile has a molecular weight of 460.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 25138135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).