3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid

C29H24ClN3O3 — CID 58034072

IUPAC3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(N3CCc4ccccc4C3)c2)nc1
InChIInChI=1S/C29H24ClN3O3/c1-32(24-8-6-23(30)7-9-24)25-10-11-27(31-17-25)28(34)21-14-22(29(35)36)16-26(15-21)33-13-12-19-4-2-3-5-20(19)18-33/h2-11,14-17H,12-13,18H2,1H3,(H,35,36)
InChIKeyDAOPBQCDHMDUMN-UHFFFAOYSA-N
MW497.98 g/mol
LogP5.99
Rot. Bonds6

About 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid

3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid (PubChem CID 58034072) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol. Its IUPAC name is 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid
PubChem CID58034072
Molecular FormulaC29H24ClN3O3
Molecular Weight497.98 g/mol
Exact Mass497.15
IUPAC Name3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(N3CCc4ccccc4C3)c2)nc1
InChIInChI=1S/C29H24ClN3O3/c1-32(24-8-6-23(30)7-9-24)25-10-11-27(31-17-25)28(34)21-14-22(29(35)36)16-26(15-21)33-13-12-19-4-2-3-5-20(19)18-33/h2-11,14-17H,12-13,18H2,1H3,(H,35,36)
InChIKeyDAOPBQCDHMDUMN-UHFFFAOYSA-N
XLogP5.99
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid?
The IUPAC name of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid (CID 58034072) is 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid?
The canonical SMILES for 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(N3CCc4ccccc4C3)c2)nc1.
What is the InChIKey of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid?
The InChIKey is DAOPBQCDHMDUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3/c1-32(24-8-6-23(30)7-9-24)25-10-11-27(31-17-25)28(34)21-14-22(29(35)36)16-26(15-21)33-13-12-19-4-2-3-5-20(19)18-33/h2-11,14-17H,12-13,18H2,1H3,(H,35,36).
What are the key properties of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid?
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid has a molecular weight of 497.98 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 58034072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).