2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid

C23H24ClN3O3 — CID 11495581

IUPAC2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid
SMILESC[C@H](CNc1cccc(-c2ncccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O3/c1-15(26-14-21(28)16-5-2-7-18(24)11-16)13-27-19-8-3-6-17(12-19)22-20(23(29)30)9-4-10-25-22/h2-12,15,21,26-28H,13-14H2,1H3,(H,29,30)/t15-,21+/m1/s1
InChIKeyDKQAXJMPOURSQQ-VFNWGFHPSA-N
MW425.92 g/mol
LogP4.22
Rot. Bonds9

About 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid

2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid (PubChem CID 11495581) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid
PubChem CID11495581
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid
SMILESC[C@H](CNc1cccc(-c2ncccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O3/c1-15(26-14-21(28)16-5-2-7-18(24)11-16)13-27-19-8-3-6-17(12-19)22-20(23(29)30)9-4-10-25-22/h2-12,15,21,26-28H,13-14H2,1H3,(H,29,30)/t15-,21+/m1/s1
InChIKeyDKQAXJMPOURSQQ-VFNWGFHPSA-N
XLogP4.22
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid (CID 11495581) is 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid is C[C@H](CNc1cccc(-c2ncccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid?
The InChIKey is DKQAXJMPOURSQQ-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-15(26-14-21(28)16-5-2-7-18(24)11-16)13-27-19-8-3-6-17(12-19)22-20(23(29)30)9-4-10-25-22/h2-12,15,21,26-28H,13-14H2,1H3,(H,29,30)/t15-,21+/m1/s1.
What are the key properties of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid?
2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid has a molecular weight of 425.92 g/mol, XLogP of 4.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11495581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).