bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate

C34H32N6O9 — CID 67624807

IUPACbis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate
SMILESCOc1ccc(Nc2c(C(=O)O)cnc3nc(C)c(O)cc23)cc1.COc1ccc(Nc2c(C(=O)O)cnc3nc(C)c(O)cc23)cc1.O
InChIInChI=1S/2C17H15N3O4.H2O/c2*1-9-14(21)7-12-15(13(17(22)23)8-18-16(12)19-9)20-10-3-5-11(24-2)6-4-10;/h2*3-8,21H,1-2H3,(H,22,23)(H,18,19,20);1H2
InChIKeyVFTORPCOXONFAO-UHFFFAOYSA-N
MW668.66 g/mol
LogP5.36
Rot. Bonds8

About bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate

bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate (PubChem CID 67624807) has the molecular formula C34H32N6O9 and a molecular weight of 668.66 g/mol. Its IUPAC name is bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate.

Molecular Properties

Compound Namebis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate
PubChem CID67624807
Molecular FormulaC34H32N6O9
Molecular Weight668.66 g/mol
Exact Mass668.22
IUPAC Namebis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate
SMILESCOc1ccc(Nc2c(C(=O)O)cnc3nc(C)c(O)cc23)cc1.COc1ccc(Nc2c(C(=O)O)cnc3nc(C)c(O)cc23)cc1.O
InChIInChI=1S/2C17H15N3O4.H2O/c2*1-9-14(21)7-12-15(13(17(22)23)8-18-16(12)19-9)20-10-3-5-11(24-2)6-4-10;/h2*3-8,21H,1-2H3,(H,22,23)(H,18,19,20);1H2
InChIKeyVFTORPCOXONFAO-UHFFFAOYSA-N
XLogP5.36
TPSA240.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500668.66
LogP ≤ 55.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate?
The IUPAC name of bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate (CID 67624807) is bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate.
What is the SMILES notation for bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate?
The canonical SMILES for bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate is COc1ccc(Nc2c(C(=O)O)cnc3nc(C)c(O)cc23)cc1.COc1ccc(Nc2c(C(=O)O)cnc3nc(C)c(O)cc23)cc1.O.
What is the InChIKey of bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate?
The InChIKey is VFTORPCOXONFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15N3O4.H2O/c2*1-9-14(21)7-12-15(13(17(22)23)8-18-16(12)19-9)20-10-3-5-11(24-2)6-4-10;/h2*3-8,21H,1-2H3,(H,22,23)(H,18,19,20);1H2.
What are the key properties of bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate?
bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate has a molecular weight of 668.66 g/mol, XLogP of 5.36, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid);hydrate is sourced from PubChem (CID 67624807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).