2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid

C53H47ClN6O6 — CID 159619669

IUPAC2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid
SMILESCc1ccc(Nc2cc(Cl)cnc2-c2ccccc2)c(C(=O)O)c1.Cc1ccc(Nc2cnc3c(c2)CCCC3)c(C(=O)O)c1.Cc1ccc(Nc2cnc3ccccc3c2)c(C(=O)O)c1
InChIInChI=1S/C19H15ClN2O2.C17H18N2O2.C17H14N2O2/c1-12-7-8-16(15(9-12)19(23)24)22-17-10-14(20)11-21-18(17)13-5-3-2-4-6-13;2*1-11-6-7-16(14(8-11)17(20)21)19-13-9-12-4-2-3-5-15(12)18-10-13/h2-11,22H,1H3,(H,23,24);6-10,19H,2-5H2,1H3,(H,20,21);2-10,19H,1H3,(H,20,21)
InChIKeyMNSQVHGLMHJSBP-UHFFFAOYSA-N
MW899.45 g/mol
LogP12.85
Rot. Bonds10

About 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid

2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid (PubChem CID 159619669) has the molecular formula C53H47ClN6O6 and a molecular weight of 899.45 g/mol. Its IUPAC name is 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid
PubChem CID159619669
Molecular FormulaC53H47ClN6O6
Molecular Weight899.45 g/mol
Exact Mass898.32
IUPAC Name2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid
SMILESCc1ccc(Nc2cc(Cl)cnc2-c2ccccc2)c(C(=O)O)c1.Cc1ccc(Nc2cnc3c(c2)CCCC3)c(C(=O)O)c1.Cc1ccc(Nc2cnc3ccccc3c2)c(C(=O)O)c1
InChIInChI=1S/C19H15ClN2O2.C17H18N2O2.C17H14N2O2/c1-12-7-8-16(15(9-12)19(23)24)22-17-10-14(20)11-21-18(17)13-5-3-2-4-6-13;2*1-11-6-7-16(14(8-11)17(20)21)19-13-9-12-4-2-3-5-15(12)18-10-13/h2-11,22H,1H3,(H,23,24);6-10,19H,2-5H2,1H3,(H,20,21);2-10,19H,1H3,(H,20,21)
InChIKeyMNSQVHGLMHJSBP-UHFFFAOYSA-N
XLogP12.85
TPSA186.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.45
LogP ≤ 512.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid?
The IUPAC name of 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid (CID 159619669) is 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid.
What is the SMILES notation for 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid?
The canonical SMILES for 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid is Cc1ccc(Nc2cc(Cl)cnc2-c2ccccc2)c(C(=O)O)c1.Cc1ccc(Nc2cnc3c(c2)CCCC3)c(C(=O)O)c1.Cc1ccc(Nc2cnc3ccccc3c2)c(C(=O)O)c1.
What is the InChIKey of 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid?
The InChIKey is MNSQVHGLMHJSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2.C17H18N2O2.C17H14N2O2/c1-12-7-8-16(15(9-12)19(23)24)22-17-10-14(20)11-21-18(17)13-5-3-2-4-6-13;2*1-11-6-7-16(14(8-11)17(20)21)19-13-9-12-4-2-3-5-15(12)18-10-13/h2-11,22H,1H3,(H,23,24);6-10,19H,2-5H2,1H3,(H,20,21);2-10,19H,1H3,(H,20,21).
What are the key properties of 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid?
2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid has a molecular weight of 899.45 g/mol, XLogP of 12.85, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-(quinolin-3-ylamino)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydroquinolin-3-ylamino)benzoic acid is sourced from PubChem (CID 159619669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).