1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine

C26H34N6O3 — CID 51625819

IUPAC1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(OC)c([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H34N6O3/c1-33-21-10-11-24(34-2)23(17-21)25(26-27-28-29-32(26)19-22-9-6-16-35-22)31-14-12-30(13-15-31)18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,22,25H,6,9,12-16,18-19H2,1-2H3/t22-,25+/m0/s1
InChIKeyQWYXOPHCPNTHRT-WIOPSUGQSA-N
MW478.60 g/mol
LogP2.78
Rot. Bonds9

About 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine

1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine (PubChem CID 51625819) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
PubChem CID51625819
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(OC)c([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H34N6O3/c1-33-21-10-11-24(34-2)23(17-21)25(26-27-28-29-32(26)19-22-9-6-16-35-22)31-14-12-30(13-15-31)18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,22,25H,6,9,12-16,18-19H2,1-2H3/t22-,25+/m0/s1
InChIKeyQWYXOPHCPNTHRT-WIOPSUGQSA-N
XLogP2.78
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2,5-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 43812329
1-[(2,5-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3209614
1-benzyl-4-[(R)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625813
1-benzyl-4-[(R)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625801
3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148785
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3209737
1-benzyl-4-[(R)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625706
3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3175482
1-[(S)-(2-methoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 1445891
1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 7396082
3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1149079
1-[(R)-(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1446396

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine (CID 51625819) is 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine is COc1ccc(OC)c([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine?
The InChIKey is QWYXOPHCPNTHRT-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-33-21-10-11-24(34-2)23(17-21)25(26-27-28-29-32(26)19-22-9-6-16-35-22)31-14-12-30(13-15-31)18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,22,25H,6,9,12-16,18-19H2,1-2H3/t22-,25+/m0/s1.
What are the key properties of 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine?
1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine has a molecular weight of 478.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 51625819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).