2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid

C25H30N6O3 — CID 23559030

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

2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid (PubChem CID 23559030) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid
• PubChem CID: 23559030
• Molecular Formula: C25H30N6O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.24
• IUPAC Name: 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid
• SMILES: C=CCN1C[C@H](C)N(C(c2ccc(-c3nnnn3CC(=O)O)cc2)c2cccc(O)c2)C[C@H]1C
• InChI: InChI=1S/C25H30N6O3/c1-4-12-29-14-18(3)30(15-17(29)2)24(21-6-5-7-22(32)13-21)19-8-10-20(11-9-19)25-26-27-28-31(25)16-23(33)34/h4-11,13,17-18,24,32H,1,12,14-16H2,2-3H3,(H,33,34)/t17-,18+,24?/m1/s1
• InChIKey: ZGPNHMRZNWXGBW-IHHKOXMGSA-N
• XLogP: 2.80
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid?

The IUPAC name of 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) is 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid is C=CCN1C[C@H](C)N(C(c2ccc(-c3nnnn3CC(=O)O)cc2)c2cccc(O)c2)C[C@H]1C.

What is the InChIKey of 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid?

The InChIKey is ZGPNHMRZNWXGBW-IHHKOXMGSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-4-12-29-14-18(3)30(15-17(29)2)24(21-6-5-7-22(32)13-21)19-8-10-20(11-9-19)25-26-27-28-31(25)16-23(33)34/h4-11,13,17-18,24,32H,1,12,14-16H2,2-3H3,(H,33,34)/t17-,18+,24?/m1/s1.

What are the key properties of 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid?

2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid has a molecular weight of 462.55 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 23559030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).