4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline

C31H31N7O — CID 51360411

IUPAC4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESCOc1ccc(-n2nnnc2C(c2ccnc3ccccc23)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C31H31N7O/c1-39-26-15-13-25(14-16-26)38-31(33-34-35-38)30(28-17-18-32-29-12-6-5-11-27(28)29)37-22-20-36(21-23-37)19-7-10-24-8-3-2-4-9-24/h2-18,30H,19-23H2,1H3/b10-7+
InChIKeyKKQGJNMYLIDDHN-JXMROGBWSA-N
MW517.64 g/mol
LogP4.64
Rot. Bonds8

About 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline

4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (PubChem CID 51360411) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
PubChem CID51360411
Molecular FormulaC31H31N7O
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Name4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESCOc1ccc(-n2nnnc2C(c2ccnc3ccccc23)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C31H31N7O/c1-39-26-15-13-25(14-16-26)38-31(33-34-35-38)30(28-17-18-32-29-12-6-5-11-27(28)29)37-22-20-36(21-23-37)19-7-10-24-8-3-2-4-9-24/h2-18,30H,19-23H2,1H3/b10-7+
InChIKeyKKQGJNMYLIDDHN-JXMROGBWSA-N
XLogP4.64
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (CID 51360411) is 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is COc1ccc(-n2nnnc2C(c2ccnc3ccccc23)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The InChIKey is KKQGJNMYLIDDHN-JXMROGBWSA-N. The full InChI is InChI=1S/C31H31N7O/c1-39-26-15-13-25(14-16-26)38-31(33-34-35-38)30(28-17-18-32-29-12-6-5-11-27(28)29)37-22-20-36(21-23-37)19-7-10-24-8-3-2-4-9-24/h2-18,30H,19-23H2,1H3/b10-7+.
What are the key properties of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline has a molecular weight of 517.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 51360411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).