8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C21H31N3O3 — CID 69446365

IUPAC8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1ccc(N2CCN(C3CCCCC3)CC2)c2c1CCN(C(=O)O)C2
InChIInChI=1S/C21H31N3O3/c1-27-20-8-7-19(18-15-24(21(25)26)10-9-17(18)20)23-13-11-22(12-14-23)16-5-3-2-4-6-16/h7-8,16H,2-6,9-15H2,1H3,(H,25,26)
InChIKeyZINJVCZBAIJRIQ-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.19
Rot. Bonds3

About 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 69446365) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID69446365
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1ccc(N2CCN(C3CCCCC3)CC2)c2c1CCN(C(=O)O)C2
InChIInChI=1S/C21H31N3O3/c1-27-20-8-7-19(18-15-24(21(25)26)10-9-17(18)20)23-13-11-22(12-14-23)16-5-3-2-4-6-16/h7-8,16H,2-6,9-15H2,1H3,(H,25,26)
InChIKeyZINJVCZBAIJRIQ-UHFFFAOYSA-N
XLogP3.19
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 69446365) is 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COc1ccc(N2CCN(C3CCCCC3)CC2)c2c1CCN(C(=O)O)C2.
What is the InChIKey of 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is ZINJVCZBAIJRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-27-20-8-7-19(18-15-24(21(25)26)10-9-17(18)20)23-13-11-22(12-14-23)16-5-3-2-4-6-16/h7-8,16H,2-6,9-15H2,1H3,(H,25,26).
What are the key properties of 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 69446365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).