1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid

C29H30FN3O8S — CID 68681642

IUPAC1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)c2ccc(OCCN3CCOCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FN3O8S/c30-21-1-3-22(4-2-21)41-23-5-8-25(9-6-23)42(37,38)33-12-11-20-19-24(40-18-15-32-13-16-39-17-14-32)7-10-26(20)29(33,27(31)34)28(35)36/h1-10,19H,11-18H2,(H2,31,34)(H,35,36)
InChIKeyORHIENCSXXCJGX-UHFFFAOYSA-N
MW599.64 g/mol
LogP2.34
Rot. Bonds10

About 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid

1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid (PubChem CID 68681642) has the molecular formula C29H30FN3O8S and a molecular weight of 599.64 g/mol. Its IUPAC name is 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid
PubChem CID68681642
Molecular FormulaC29H30FN3O8S
Molecular Weight599.64 g/mol
Exact Mass599.17
IUPAC Name1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)c2ccc(OCCN3CCOCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FN3O8S/c30-21-1-3-22(4-2-21)41-23-5-8-25(9-6-23)42(37,38)33-12-11-20-19-24(40-18-15-32-13-16-39-17-14-32)7-10-26(20)29(33,27(31)34)28(35)36/h1-10,19H,11-18H2,(H2,31,34)(H,35,36)
InChIKeyORHIENCSXXCJGX-UHFFFAOYSA-N
XLogP2.34
TPSA148.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate
CID 66879194
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]morpholine
CID 69000749
4-[2-(2,3-dihydro-1H-isoindol-5-yloxy)ethyl]morpholine
CID 66657088
3-fluoro-4-(2-morpholin-4-ylethoxy)benzamide
CID 22318780
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
4-[2-[2-(4-fluorophenoxy)ethoxy]ethyl]morpholine
CID 30983916
4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid
CID 138809934
4-[2-[4-[4-(2-morpholin-4-ylethylsulfonyl)phenoxy]phenyl]sulfonylethyl]morpholine
CID 1099236
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 70195581
1-[5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]ethanone
CID 90083469
4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid?
The IUPAC name of 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid (CID 68681642) is 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid is NC(=O)C1(C(=O)O)c2ccc(OCCN3CCOCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid?
The InChIKey is ORHIENCSXXCJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O8S/c30-21-1-3-22(4-2-21)41-23-5-8-25(9-6-23)42(37,38)33-12-11-20-19-24(40-18-15-32-13-16-39-17-14-32)7-10-26(20)29(33,27(31)34)28(35)36/h1-10,19H,11-18H2,(H2,31,34)(H,35,36).
What are the key properties of 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid?
1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid has a molecular weight of 599.64 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-morpholin-4-ylethoxy)-3,4-dihydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 68681642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).