2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C30H34FN3O6S — CID 66879075

IUPAC2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCN1CCN(CCCOc2ccc3c(c2)CCN(S(=O)(=O)c2ccc(Oc4ccc(F)cc4)cc2)C3C(=O)O)CC1
InChIInChI=1S/C30H34FN3O6S/c1-32-16-18-33(19-17-32)14-2-20-39-26-9-12-28-22(21-26)13-15-34(29(28)30(35)36)41(37,38)27-10-7-25(8-11-27)40-24-5-3-23(31)4-6-24/h3-12,21,29H,2,13-20H2,1H3,(H,35,36)
InChIKeyVHXXSBPJAHQNLX-UHFFFAOYSA-N
MW583.68 g/mol
LogP4.01
Rot. Bonds10

About 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 66879075) has the molecular formula C30H34FN3O6S and a molecular weight of 583.68 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID66879075
Molecular FormulaC30H34FN3O6S
Molecular Weight583.68 g/mol
Exact Mass583.22
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCN1CCN(CCCOc2ccc3c(c2)CCN(S(=O)(=O)c2ccc(Oc4ccc(F)cc4)cc2)C3C(=O)O)CC1
InChIInChI=1S/C30H34FN3O6S/c1-32-16-18-33(19-17-32)14-2-20-39-26-9-12-28-22(21-26)13-15-34(29(28)30(35)36)41(37,38)27-10-7-25(8-11-27)40-24-5-3-23(31)4-6-24/h3-12,21,29H,2,13-20H2,1H3,(H,35,36)
InChIKeyVHXXSBPJAHQNLX-UHFFFAOYSA-N
XLogP4.01
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 66879075) is 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CN1CCN(CCCOc2ccc3c(c2)CCN(S(=O)(=O)c2ccc(Oc4ccc(F)cc4)cc2)C3C(=O)O)CC1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is VHXXSBPJAHQNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O6S/c1-32-16-18-33(19-17-32)14-2-20-39-26-9-12-28-22(21-26)13-15-34(29(28)30(35)36)41(37,38)27-10-7-25(8-11-27)40-24-5-3-23(31)4-6-24/h3-12,21,29H,2,13-20H2,1H3,(H,35,36).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 583.68 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 66879075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).