5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid

C30H34N6O3 — CID 18671802

IUPAC5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCn1nnc(-c2ccc(C(c3cccc(O)c3)N3CCN(Cc4ccccc4)CC3)cc2)n1
InChIInChI=1S/C30H34N6O3/c37-27-10-6-9-26(21-27)29(35-19-17-34(18-20-35)22-23-7-2-1-3-8-23)24-12-14-25(15-13-24)30-31-33-36(32-30)16-5-4-11-28(38)39/h1-3,6-10,12-15,21,29,37H,4-5,11,16-20,22H2,(H,38,39)
InChIKeyXHWPIBJWYJFMQQ-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.21
Rot. Bonds11

About 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid

5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid (PubChem CID 18671802) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid
PubChem CID18671802
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCn1nnc(-c2ccc(C(c3cccc(O)c3)N3CCN(Cc4ccccc4)CC3)cc2)n1
InChIInChI=1S/C30H34N6O3/c37-27-10-6-9-26(21-27)29(35-19-17-34(18-20-35)22-23-7-2-1-3-8-23)24-12-14-25(15-13-24)30-31-33-36(32-30)16-5-4-11-28(38)39/h1-3,6-10,12-15,21,29,37H,4-5,11,16-20,22H2,(H,38,39)
InChIKeyXHWPIBJWYJFMQQ-UHFFFAOYSA-N
XLogP4.21
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid
CID 70258937
4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid
CID 23559090
3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid
CID 143311925
3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol
CID 10716545
6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
CID 70904014
2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355
3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1H-1,2,4-triazol-5-yl]propanoic acid
CID 21250543
4-[4-[(R)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoic acid
CID 124564536
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 55411399
[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate
CID 91059107
5-[5-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]indazol-1-yl]pentanoic acid
CID 59945644
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(5-phenyltetrazol-2-yl)methyl]pyrazol-3-yl]methanone
CID 19472615

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid (CID 18671802) is 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid is O=C(O)CCCCn1nnc(-c2ccc(C(c3cccc(O)c3)N3CCN(Cc4ccccc4)CC3)cc2)n1.
What is the InChIKey of 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid?
The InChIKey is XHWPIBJWYJFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c37-27-10-6-9-26(21-27)29(35-19-17-34(18-20-35)22-23-7-2-1-3-8-23)24-12-14-25(15-13-24)30-31-33-36(32-30)16-5-4-11-28(38)39/h1-3,6-10,12-15,21,29,37H,4-5,11,16-20,22H2,(H,38,39).
What are the key properties of 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid?
5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid has a molecular weight of 526.64 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid is sourced from PubChem (CID 18671802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).