2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid

C23H17Cl2N3O3 — CID 68607358

IUPAC2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)CCN(Cc1ccc3c(Cl)cc(Cl)c(O)c3n1)C2
InChIInChI=1S/C23H17Cl2N3O3/c24-16-9-17(25)22(29)21-13(16)6-5-12(26-21)10-28-8-7-19-15(11-28)20(23(30)31)14-3-1-2-4-18(14)27-19/h1-6,9,29H,7-8,10-11H2,(H,30,31)
InChIKeyDIHWCDIJUSHCRQ-UHFFFAOYSA-N
MW454.31 g/mol
LogP5.05
Rot. Bonds3

About 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid

2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 68607358) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID68607358
Molecular FormulaC23H17Cl2N3O3
Molecular Weight454.31 g/mol
Exact Mass453.06
IUPAC Name2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)CCN(Cc1ccc3c(Cl)cc(Cl)c(O)c3n1)C2
InChIInChI=1S/C23H17Cl2N3O3/c24-16-9-17(25)22(29)21-13(16)6-5-12(26-21)10-28-8-7-19-15(11-28)20(23(30)31)14-3-1-2-4-18(14)27-19/h1-6,9,29H,7-8,10-11H2,(H,30,31)
InChIKeyDIHWCDIJUSHCRQ-UHFFFAOYSA-N
XLogP5.05
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid (CID 68607358) is 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid is O=C(O)c1c2c(nc3ccccc13)CCN(Cc1ccc3c(Cl)cc(Cl)c(O)c3n1)C2.
What is the InChIKey of 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is DIHWCDIJUSHCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3/c24-16-9-17(25)22(29)21-13(16)6-5-12(26-21)10-28-8-7-19-15(11-28)20(23(30)31)14-3-1-2-4-18(14)27-19/h1-6,9,29H,7-8,10-11H2,(H,30,31).
What are the key properties of 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 454.31 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dichloro-8-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 68607358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).