2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile

C26H29N7O2 — CID 163768132

About 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile

2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile (PubChem CID 163768132) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile
• PubChem CID: 163768132
• Molecular Formula: C26H29N7O2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.24
• IUPAC Name: 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile
• SMILES: CN(C(Nc1ccc2ncccc2c1)=C(C#N)C#N)C1CCCCN(CC(=O)N2CCCC2)C1=O
• InChI: InChI=1S/C26H29N7O2/c1-31(23-8-2-3-14-33(26(23)35)18-24(34)32-12-4-5-13-32)25(20(16-27)17-28)30-21-9-10-22-19(15-21)7-6-11-29-22/h6-7,9-11,15,23,30H,2-5,8,12-14,18H2,1H3
• InChIKey: MECRNTAUTDJZME-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 116.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile?

The IUPAC name of 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile (CID 163768132) is 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile.

What is the SMILES notation for 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile?

The canonical SMILES for 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile is CN(C(Nc1ccc2ncccc2c1)=C(C#N)C#N)C1CCCCN(CC(=O)N2CCCC2)C1=O.

What is the InChIKey of 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile?

The InChIKey is MECRNTAUTDJZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-31(23-8-2-3-14-33(26(23)35)18-24(34)32-12-4-5-13-32)25(20(16-27)17-28)30-21-9-10-22-19(15-21)7-6-11-29-22/h6-7,9-11,15,23,30H,2-5,8,12-14,18H2,1H3.

What are the key properties of 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile?

2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile has a molecular weight of 471.57 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[methyl-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-(quinolin-6-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 163768132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).