2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate

C33H26N4O4 — CID 66632802

IUPAC2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
SMILESCc1nc2ncccc2cc1C(=O)O.Cc1nc2ncccc2cc1C(=O)OCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H18N2O2.C10H8N2O2/c1-16-21(14-20-11-6-12-24-22(20)25-16)23(26)27-15-17-7-5-10-19(13-17)18-8-3-2-4-9-18;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6/h2-14H,15H2,1H3;2-5H,1H3,(H,13,14)
InChIKeyWVFOLVRTBLKACK-UHFFFAOYSA-N
MW542.60 g/mol
LogP6.60
Rot. Bonds5

About 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate

2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate (PubChem CID 66632802) has the molecular formula C33H26N4O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
PubChem CID66632802
Molecular FormulaC33H26N4O4
Molecular Weight542.60 g/mol
Exact Mass542.20
IUPAC Name2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
SMILESCc1nc2ncccc2cc1C(=O)O.Cc1nc2ncccc2cc1C(=O)OCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H18N2O2.C10H8N2O2/c1-16-21(14-20-11-6-12-24-22(20)25-16)23(26)27-15-17-7-5-10-19(13-17)18-8-3-2-4-9-18;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6/h2-14H,15H2,1H3;2-5H,1H3,(H,13,14)
InChIKeyWVFOLVRTBLKACK-UHFFFAOYSA-N
XLogP6.60
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate (CID 66632802) is 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate is Cc1nc2ncccc2cc1C(=O)O.Cc1nc2ncccc2cc1C(=O)OCc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
The InChIKey is WVFOLVRTBLKACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2.C10H8N2O2/c1-16-21(14-20-11-6-12-24-22(20)25-16)23(26)27-15-17-7-5-10-19(13-17)18-8-3-2-4-9-18;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6/h2-14H,15H2,1H3;2-5H,1H3,(H,13,14).
What are the key properties of 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate?
2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate has a molecular weight of 542.60 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 66632802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).