azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C20H24N6O3 — CID 162315338

IUPACazane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(C(=O)C3CCC(=O)N3)CC2)c2ccccc21.N
InChIInChI=1S/C20H21N5O3.H3N/c1-23-16-5-3-2-4-13(16)18(14(12-21)19(23)27)24-8-10-25(11-9-24)20(28)15-6-7-17(26)22-15;/h2-5,15H,6-11H2,1H3,(H,22,26);1H3
InChIKeyDUHCNQLEWHJHJT-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.50
Rot. Bonds2

About azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 162315338) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Nameazane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID162315338
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nameazane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(C(=O)C3CCC(=O)N3)CC2)c2ccccc21.N
InChIInChI=1S/C20H21N5O3.H3N/c1-23-16-5-3-2-4-13(16)18(14(12-21)19(23)27)24-8-10-25(11-9-24)20(28)15-6-7-17(26)22-15;/h2-5,15H,6-11H2,1H3,(H,22,26);1H3
InChIKeyDUHCNQLEWHJHJT-UHFFFAOYSA-N
XLogP0.50
TPSA133.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 162315338) is azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is Cn1c(=O)c(C#N)c(N2CCN(C(=O)C3CCC(=O)N3)CC2)c2ccccc21.N.
What is the InChIKey of azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is DUHCNQLEWHJHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.H3N/c1-23-16-5-3-2-4-13(16)18(14(12-21)19(23)27)24-8-10-25(11-9-24)20(28)15-6-7-17(26)22-15;/h2-5,15H,6-11H2,1H3,(H,22,26);1H3.
What are the key properties of azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 396.45 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 162315338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).