2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid

C25H28FN3O3 — CID 118871106

IUPAC2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(c2ccc(F)cc2)c2ccc3cnccc3c2O)CCN1C(=O)O
InChIInChI=1S/C25H28FN3O3/c1-25(2,3)21-15-28(12-13-29(21)24(31)32)22(16-4-7-18(26)8-5-16)20-9-6-17-14-27-11-10-19(17)23(20)30/h4-11,14,21-22,30H,12-13,15H2,1-3H3,(H,31,32)
InChIKeyAMEADCSVEUHGGJ-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.88
Rot. Bonds3

About 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 118871106) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid
PubChem CID118871106
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(c2ccc(F)cc2)c2ccc3cnccc3c2O)CCN1C(=O)O
InChIInChI=1S/C25H28FN3O3/c1-25(2,3)21-15-28(12-13-29(21)24(31)32)22(16-4-7-18(26)8-5-16)20-9-6-17-14-27-11-10-19(17)23(20)30/h4-11,14,21-22,30H,12-13,15H2,1-3H3,(H,31,32)
InChIKeyAMEADCSVEUHGGJ-UHFFFAOYSA-N
XLogP4.88
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794499
7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol
CID 162672582
4-[amino(phenyl)methyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 175741805
2-tert-butyl-4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]piperazine-1-carboxylic acid;triazine
CID 174424755
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazine-1-carboxylic acid
CID 170434003
(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 71040753
2-tert-butyl-4-naphthalen-1-ylpiperazine-1-carboxylic acid
CID 69091830
7-[(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-8-ol
CID 4984292
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
5-(4-fluorophenyl)isoquinolin-6-ol
CID 138972860
1-[2-tert-butyl-4-[(2-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794448

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid (CID 118871106) is 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(C(c2ccc(F)cc2)c2ccc3cnccc3c2O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is AMEADCSVEUHGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-25(2,3)21-15-28(12-13-29(21)24(31)32)22(16-4-7-18(26)8-5-16)20-9-6-17-14-27-11-10-19(17)23(20)30/h4-11,14,21-22,30H,12-13,15H2,1-3H3,(H,31,32).
What are the key properties of 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118871106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).