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

C22H28N8O — CID 645545

IUPAC7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(N3CCN(Cc4nnnn4CCC(C)C)CC3)nc2c1
InChIInChI=1S/C22H28N8O/c1-16(2)6-7-30-21(25-26-27-30)15-28-8-10-29(11-9-28)22-18(14-23)12-17-4-5-19(31-3)13-20(17)24-22/h4-5,12-13,16H,6-11,15H2,1-3H3
InChIKeyIEGMTTKVVMLJFA-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.47
Rot. Bonds7

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

7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 645545) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID645545
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(N3CCN(Cc4nnnn4CCC(C)C)CC3)nc2c1
InChIInChI=1S/C22H28N8O/c1-16(2)6-7-30-21(25-26-27-30)15-28-8-10-29(11-9-28)22-18(14-23)12-17-4-5-19(31-3)13-20(17)24-22/h4-5,12-13,16H,6-11,15H2,1-3H3
InChIKeyIEGMTTKVVMLJFA-UHFFFAOYSA-N
XLogP2.47
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.47
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-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile (CID 645545) is 7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile is COc1ccc2cc(C#N)c(N3CCN(Cc4nnnn4CCC(C)C)CC3)nc2c1.
What is the InChIKey of 7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is IEGMTTKVVMLJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-16(2)6-7-30-21(25-26-27-30)15-28-8-10-29(11-9-28)22-18(14-23)12-17-4-5-19(31-3)13-20(17)24-22/h4-5,12-13,16H,6-11,15H2,1-3H3.
What are the key properties of 7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile?
7-methoxy-2-[4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 420.52 g/mol, XLogP of 2.47, 7 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-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 645545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).