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

C29H33N7 — CID 51360445

IUPAC4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C29H33N7/c1-2-9-23(10-3-1)11-8-18-34-19-21-35(22-20-34)28(26-16-17-30-27-15-7-6-14-25(26)27)29-31-32-33-36(29)24-12-4-5-13-24/h1-3,6-11,14-17,24,28H,4-5,12-13,18-22H2/b11-8+
InChIKeyYEERBXAAVMKWAP-DHZHZOJOSA-N
MW479.63 g/mol
LogP4.76
Rot. Bonds7

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

4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (PubChem CID 51360445) has the molecular formula C29H33N7 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
PubChem CID51360445
Molecular FormulaC29H33N7
Molecular Weight479.63 g/mol
Exact Mass479.28
IUPAC Name4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C29H33N7/c1-2-9-23(10-3-1)11-8-18-34-19-21-35(22-20-34)28(26-16-17-30-27-15-7-6-14-25(26)27)29-31-32-33-36(29)24-12-4-5-13-24/h1-3,6-11,14-17,24,28H,4-5,12-13,18-22H2/b11-8+
InChIKeyYEERBXAAVMKWAP-DHZHZOJOSA-N
XLogP4.76
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (CID 51360445) is 4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is C(=C/c1ccccc1)\CN1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCC2)CC1.
What is the InChIKey of 4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The InChIKey is YEERBXAAVMKWAP-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H33N7/c1-2-9-23(10-3-1)11-8-18-34-19-21-35(22-20-34)28(26-16-17-30-27-15-7-6-14-25(26)27)29-31-32-33-36(29)24-12-4-5-13-24/h1-3,6-11,14-17,24,28H,4-5,12-13,18-22H2/b11-8+.
What are the key properties of 4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline has a molecular weight of 479.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopentyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 51360445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).