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

C34H32N4O6 — CID 139146526

IUPAC3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine
SMILESCN(C(=O)N(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1.CO.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1
InChIInChI=1S/C17H16N2O5.C16H12N2.CH4O/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;1-2/h3-10H,1-2H3,(H,20,21)(H,22,23);1-12H;2H,1H3
InChIKeyLKCHZSSYWOCULW-UHFFFAOYSA-N
MW592.65 g/mol
LogP6.19
Rot. Bonds6

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

3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine (PubChem CID 139146526) has the molecular formula C34H32N4O6 and a molecular weight of 592.65 g/mol. Its IUPAC name is 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine.

Molecular Properties

Compound Name3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine
PubChem CID139146526
Molecular FormulaC34H32N4O6
Molecular Weight592.65 g/mol
Exact Mass592.23
IUPAC Name3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine
SMILESCN(C(=O)N(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1.CO.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1
InChIInChI=1S/C17H16N2O5.C16H12N2.CH4O/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;1-2/h3-10H,1-2H3,(H,20,21)(H,22,23);1-12H;2H,1H3
InChIKeyLKCHZSSYWOCULW-UHFFFAOYSA-N
XLogP6.19
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine?
The IUPAC name of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine (CID 139146526) is 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine.
What is the SMILES notation for 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine?
The canonical SMILES for 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine is CN(C(=O)N(C)c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1.CO.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.
What is the InChIKey of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine?
The InChIKey is LKCHZSSYWOCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5.C16H12N2.CH4O/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;1-2/h3-10H,1-2H3,(H,20,21)(H,22,23);1-12H;2H,1H3.
What are the key properties of 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine?
3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine has a molecular weight of 592.65 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine is sourced from PubChem (CID 139146526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).