5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile

C16H18N4 — CID 28809628

IUPAC5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile
SMILESCc1cc(C)c2cc(C#N)c(N3CCNCC3)nc2c1
InChIInChI=1S/C16H18N4/c1-11-7-12(2)14-9-13(10-17)16(19-15(14)8-11)20-5-3-18-4-6-20/h7-9,18H,3-6H2,1-2H3
InChIKeyAGWQWXZPAVLKSU-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.13
Rot. Bonds1

About 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile

5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile (PubChem CID 28809628) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile
PubChem CID28809628
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile
SMILESCc1cc(C)c2cc(C#N)c(N3CCNCC3)nc2c1
InChIInChI=1S/C16H18N4/c1-11-7-12(2)14-9-13(10-17)16(19-15(14)8-11)20-5-3-18-4-6-20/h7-9,18H,3-6H2,1-2H3
InChIKeyAGWQWXZPAVLKSU-UHFFFAOYSA-N
XLogP2.13
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile?
The IUPAC name of 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile (CID 28809628) is 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile.
What is the SMILES notation for 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile?
The canonical SMILES for 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile is Cc1cc(C)c2cc(C#N)c(N3CCNCC3)nc2c1.
What is the InChIKey of 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile?
The InChIKey is AGWQWXZPAVLKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-11-7-12(2)14-9-13(10-17)16(19-15(14)8-11)20-5-3-18-4-6-20/h7-9,18H,3-6H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile?
5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-piperazin-1-ylquinoline-3-carbonitrile is sourced from PubChem (CID 28809628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).