1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C17H14Cl2N2O3 — CID 21300999

IUPAC1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2C(C(=O)Nc2cc(Cl)cc(Cl)c2)N1
InChIInChI=1S/C17H14Cl2N2O3/c18-10-6-11(19)8-12(7-10)20-16(22)15-13-4-2-1-3-9(13)5-14(21-15)17(23)24/h1-4,6-8,14-15,21H,5H2,(H,20,22)(H,23,24)
InChIKeyMYJABNSYXUKXPB-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.27
Rot. Bonds3

About 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 21300999) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID21300999
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Name1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2C(C(=O)Nc2cc(Cl)cc(Cl)c2)N1
InChIInChI=1S/C17H14Cl2N2O3/c18-10-6-11(19)8-12(7-10)20-16(22)15-13-4-2-1-3-9(13)5-14(21-15)17(23)24/h1-4,6-8,14-15,21H,5H2,(H,20,22)(H,23,24)
InChIKeyMYJABNSYXUKXPB-UHFFFAOYSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 21300999) is 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2C(C(=O)Nc2cc(Cl)cc(Cl)c2)N1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is MYJABNSYXUKXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c18-10-6-11(19)8-12(7-10)20-16(22)15-13-4-2-1-3-9(13)5-14(21-15)17(23)24/h1-4,6-8,14-15,21H,5H2,(H,20,22)(H,23,24).
What are the key properties of 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 365.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorophenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 21300999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).