1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine

C26H34N6O4 — CID 3209594

IUPAC1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccc(OC)c(OC)c3)c3nnnn3CC3CCCO3)CC2)cc1
InChIInChI=1S/C26H34N6O4/c1-33-21-9-7-20(8-10-21)30-12-14-31(15-13-30)25(19-6-11-23(34-2)24(17-19)35-3)26-27-28-29-32(26)18-22-5-4-16-36-22/h6-11,17,22,25H,4-5,12-16,18H2,1-3H3
InChIKeyHSHVNGPZEGYLIM-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.79
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine

1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 3209594) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID3209594
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccc(OC)c(OC)c3)c3nnnn3CC3CCCO3)CC2)cc1
InChIInChI=1S/C26H34N6O4/c1-33-21-9-7-20(8-10-21)30-12-14-31(15-13-30)25(19-6-11-23(34-2)24(17-19)35-3)26-27-28-29-32(26)18-22-5-4-16-36-22/h6-11,17,22,25H,4-5,12-16,18H2,1-3H3
InChIKeyHSHVNGPZEGYLIM-UHFFFAOYSA-N
XLogP2.79
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3209614
1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 7396082
7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145974
7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145977
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160728
7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183703
3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176934
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1148073
1-[(2,5-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 43812329
6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3176678
1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388741
1-(4-fluorophenyl)-4-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-phenylmethyl]piperazine
CID 7389059

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine (CID 3209594) is 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C(c3ccc(OC)c(OC)c3)c3nnnn3CC3CCCO3)CC2)cc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is HSHVNGPZEGYLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-33-21-9-7-20(8-10-21)30-12-14-31(15-13-30)25(19-6-11-23(34-2)24(17-19)35-3)26-27-28-29-32(26)18-22-5-4-16-36-22/h6-11,17,22,25H,4-5,12-16,18H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 494.60 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3209594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).