7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile

C22H28N8O — CID 648954

IUPAC7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIInChI=1S/C22H28N8O/c1-5-22(2,3)30-20(25-26-27-30)15-28-8-10-29(11-9-28)21-17(14-23)12-16-6-7-18(31-4)13-19(16)24-21/h6-7,12-13H,5,8-11,15H2,1-4H3
InChIKeyIXRJMJJIIIJPOS-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.57
Rot. Bonds6

About 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile

7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 648954) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID648954
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIInChI=1S/C22H28N8O/c1-5-22(2,3)30-20(25-26-27-30)15-28-8-10-29(11-9-28)21-17(14-23)12-16-6-7-18(31-4)13-19(16)24-21/h6-7,12-13H,5,8-11,15H2,1-4H3
InChIKeyIXRJMJJIIIJPOS-UHFFFAOYSA-N
XLogP2.57
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile (CID 648954) is 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile is CCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1.
What is the InChIKey of 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is IXRJMJJIIIJPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-5-22(2,3)30-20(25-26-27-30)15-28-8-10-29(11-9-28)21-17(14-23)12-16-6-7-18(31-4)13-19(16)24-21/h6-7,12-13H,5,8-11,15H2,1-4H3.
What are the key properties of 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile?
7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 420.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 648954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).