3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine

C33H28N4O5 — CID 139146527

IUPAC3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine
SMILESCN(C(=O)N(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1
InChIInChI=1S/C17H16N2O5.C16H12N2/c1-18(13-7-3-5-11(9-13)15(20)21)17(24)19(2)14-8-4-6-12(10-14)16(22)23;1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15/h3-10H,1-2H3,(H,20,21)(H,22,23);1-12H
InChIKeySXEULMISVXVBBB-UHFFFAOYSA-N
MW560.61 g/mol
LogP6.59
Rot. Bonds6

About 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine

3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine (PubChem CID 139146527) has the molecular formula C33H28N4O5 and a molecular weight of 560.61 g/mol. Its IUPAC name is 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine.

Molecular Properties

Compound Name3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine
PubChem CID139146527
Molecular FormulaC33H28N4O5
Molecular Weight560.61 g/mol
Exact Mass560.21
IUPAC Name3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine
SMILESCN(C(=O)N(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1
InChIInChI=1S/C17H16N2O5.C16H12N2/c1-18(13-7-3-5-11(9-13)15(20)21)17(24)19(2)14-8-4-6-12(10-14)16(22)23;1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15/h3-10H,1-2H3,(H,20,21)(H,22,23);1-12H
InChIKeySXEULMISVXVBBB-UHFFFAOYSA-N
XLogP6.59
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine?
The IUPAC name of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine (CID 139146527) is 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine.
What is the SMILES notation for 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine?
The canonical SMILES for 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine is CN(C(=O)N(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.
What is the InChIKey of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine?
The InChIKey is SXEULMISVXVBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5.C16H12N2/c1-18(13-7-3-5-11(9-13)15(20)21)17(24)19(2)14-8-4-6-12(10-14)16(22)23;1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15/h3-10H,1-2H3,(H,20,21)(H,22,23);1-12H.
What are the key properties of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine?
3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine has a molecular weight of 560.61 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine is sourced from PubChem (CID 139146527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).