2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride

C22H22Cl2N2O3 — CID 174107814

IUPAC2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.NC1(C(=O)O)CCc2cc(Oc3ccc(-c4cccnc4)cc3)ccc2C1
InChIInChI=1S/C22H20N2O3.2ClH/c23-22(21(25)26)10-9-16-12-20(8-5-17(16)13-22)27-19-6-3-15(4-7-19)18-2-1-11-24-14-18;;/h1-8,11-12,14H,9-10,13,23H2,(H,25,26);2*1H
InChIKeyKMYKKDRCGMLCQQ-UHFFFAOYSA-N
MW433.34 g/mol
LogP4.66
Rot. Bonds4

About 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride

2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride (PubChem CID 174107814) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride
PubChem CID174107814
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Name2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.NC1(C(=O)O)CCc2cc(Oc3ccc(-c4cccnc4)cc3)ccc2C1
InChIInChI=1S/C22H20N2O3.2ClH/c23-22(21(25)26)10-9-16-12-20(8-5-17(16)13-22)27-19-6-3-15(4-7-19)18-2-1-11-24-14-18;;/h1-8,11-12,14H,9-10,13,23H2,(H,25,26);2*1H
InChIKeyKMYKKDRCGMLCQQ-UHFFFAOYSA-N
XLogP4.66
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride?
The IUPAC name of 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride (CID 174107814) is 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride is Cl.Cl.NC1(C(=O)O)CCc2cc(Oc3ccc(-c4cccnc4)cc3)ccc2C1.
What is the InChIKey of 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride?
The InChIKey is KMYKKDRCGMLCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3.2ClH/c23-22(21(25)26)10-9-16-12-20(8-5-17(16)13-22)27-19-6-3-15(4-7-19)18-2-1-11-24-14-18;;/h1-8,11-12,14H,9-10,13,23H2,(H,25,26);2*1H.
What are the key properties of 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride?
2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride has a molecular weight of 433.34 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-pyridin-3-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 174107814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).