6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline

C26H31N7 — CID 3193630

IUPAC6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline
SMILESCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N7/c1-26(2,3)33-25(28-29-30-33)24(22-11-12-23-21(18-22)10-7-13-27-23)32-16-14-31(15-17-32)19-20-8-5-4-6-9-20/h4-13,18,24H,14-17,19H2,1-3H3
InChIKeyRNKWFQMHBVCLTE-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.88
Rot. Bonds5

About 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline

6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline (PubChem CID 3193630) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline.

Molecular Properties

Compound Name6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline
PubChem CID3193630
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline
SMILESCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N7/c1-26(2,3)33-25(28-29-30-33)24(22-11-12-23-21(18-22)10-7-13-27-23)32-16-14-31(15-17-32)19-20-8-5-4-6-9-20/h4-13,18,24H,14-17,19H2,1-3H3
InChIKeyRNKWFQMHBVCLTE-UHFFFAOYSA-N
XLogP3.88
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]quinoline
CID 43811824
1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 3208984
6-[(R)-(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]quinoline
CID 1438518
1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 6603093
1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride
CID 171668241
1-benzyl-4-[(R)-(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 51625627
1-benzyl-4-[1-(1-tert-butyltetrazol-5-yl)propyl]piperazine;hydrochloride
CID 171668184
1-benzyl-4-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]piperazine
CID 1443719
7-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187920
7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6555714
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine
CID 3229292
4-[2-[4-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]ethyl]morpholine
CID 53300936

Frequently Asked Questions

What is the IUPAC name of 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline?
The IUPAC name of 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline (CID 3193630) is 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline.
What is the SMILES notation for 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline?
The canonical SMILES for 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline is CC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline?
The InChIKey is RNKWFQMHBVCLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7/c1-26(2,3)33-25(28-29-30-33)24(22-11-12-23-21(18-22)10-7-13-27-23)32-16-14-31(15-17-32)19-20-8-5-4-6-9-20/h4-13,18,24H,14-17,19H2,1-3H3.
What are the key properties of 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline?
6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline has a molecular weight of 441.58 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline is sourced from PubChem (CID 3193630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).