4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid

C25H30N6O3 — CID 23559090

IUPAC4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid
SMILESC=CCN1CCN([C@H](c2ccc(-c3nnnn3CCCC(=O)O)cc2)c2cccc(O)c2)CC1
InChIInChI=1S/C25H30N6O3/c1-2-12-29-14-16-30(17-15-29)24(21-5-3-6-22(32)18-21)19-8-10-20(11-9-19)25-26-27-28-31(25)13-4-7-23(33)34/h2-3,5-6,8-11,18,24,32H,1,4,7,12-17H2,(H,33,34)/t24-/m1/s1
InChIKeyUECZHWGUAFFGRO-XMMPIXPASA-N
MW462.55 g/mol
LogP2.80
Rot. Bonds10

About 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid

4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid (PubChem CID 23559090) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid
PubChem CID23559090
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid
SMILESC=CCN1CCN([C@H](c2ccc(-c3nnnn3CCCC(=O)O)cc2)c2cccc(O)c2)CC1
InChIInChI=1S/C25H30N6O3/c1-2-12-29-14-16-30(17-15-29)24(21-5-3-6-22(32)18-21)19-8-10-20(11-9-19)25-26-27-28-31(25)13-4-7-23(33)34/h2-3,5-6,8-11,18,24,32H,1,4,7,12-17H2,(H,33,34)/t24-/m1/s1
InChIKeyUECZHWGUAFFGRO-XMMPIXPASA-N
XLogP2.80
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid
CID 23559059
2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid
CID 23559030
5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid
CID 18671802
ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 70242111
1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
CID 1448652
1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668540
6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
CID 82226289
4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid
CID 66043883
4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid
CID 66044129
ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoate;ethyl 5-[5-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoate
CID 157199936
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid
CID 66045573

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid (CID 23559090) is 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid is C=CCN1CCN([C@H](c2ccc(-c3nnnn3CCCC(=O)O)cc2)c2cccc(O)c2)CC1.
What is the InChIKey of 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid?
The InChIKey is UECZHWGUAFFGRO-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30N6O3/c1-2-12-29-14-16-30(17-15-29)24(21-5-3-6-22(32)18-21)19-8-10-20(11-9-19)25-26-27-28-31(25)13-4-7-23(33)34/h2-3,5-6,8-11,18,24,32H,1,4,7,12-17H2,(H,33,34)/t24-/m1/s1.
What are the key properties of 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid?
4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid has a molecular weight of 462.55 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 23559090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).