5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile

C21H21N5O3 — CID 170358733

IUPAC5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C#N)cnc1N1CCC(n2c(=O)c(=O)n(C)c3ccccc32)CC1
InChIInChI=1S/C21H21N5O3/c1-24-16-5-3-4-6-17(16)26(21(28)20(24)27)15-7-9-25(10-8-15)19-18(29-2)11-14(12-22)13-23-19/h3-6,11,13,15H,7-10H2,1-2H3
InChIKeyVQVZOPYALRSPLX-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.82
Rot. Bonds3

About 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile

5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 170358733) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID170358733
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C#N)cnc1N1CCC(n2c(=O)c(=O)n(C)c3ccccc32)CC1
InChIInChI=1S/C21H21N5O3/c1-24-16-5-3-4-6-17(16)26(21(28)20(24)27)15-7-9-25(10-8-15)19-18(29-2)11-14(12-22)13-23-19/h3-6,11,13,15H,7-10H2,1-2H3
InChIKeyVQVZOPYALRSPLX-UHFFFAOYSA-N
XLogP1.82
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile (CID 170358733) is 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile is COc1cc(C#N)cnc1N1CCC(n2c(=O)c(=O)n(C)c3ccccc32)CC1.
What is the InChIKey of 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is VQVZOPYALRSPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-24-16-5-3-4-6-17(16)26(21(28)20(24)27)15-7-9-25(10-8-15)19-18(29-2)11-14(12-22)13-23-19/h3-6,11,13,15H,7-10H2,1-2H3.
What are the key properties of 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile?
5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-[4-(4-methyl-2,3-dioxoquinoxalin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170358733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).