3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid

C27H19N3O5 — CID 16610996

IUPAC3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOC(=O)c1c(Cn2nc(C(=O)O)c3ccccc3c2=O)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H19N3O5/c1-35-27(34)23-21(15-30-25(31)18-12-6-5-11-17(18)24(29-30)26(32)33)28-20-14-8-7-13-19(20)22(23)16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,32,33)
InChIKeyMFQLFKSYYPTJIN-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.14
Rot. Bonds5

About 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid

3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16610996) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16610996
Molecular FormulaC27H19N3O5
Molecular Weight465.47 g/mol
Exact Mass465.13
IUPAC Name3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOC(=O)c1c(Cn2nc(C(=O)O)c3ccccc3c2=O)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H19N3O5/c1-35-27(34)23-21(15-30-25(31)18-12-6-5-11-17(18)24(29-30)26(32)33)28-20-14-8-7-13-19(20)22(23)16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,32,33)
InChIKeyMFQLFKSYYPTJIN-UHFFFAOYSA-N
XLogP4.14
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 18279349
methyl 2-[(4-oxoquinazolin-3-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 18198896
methyl 2-[[(2R)-2-carbamoylpiperidin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 26623752
methyl 2-[[(3S)-3-carbamoylpiperidin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 8545211
methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 27714338
methyl 2-[(6-methylpyridine-3-carbonyl)oxymethyl]-4-phenylquinoline-3-carboxylate
CID 46538622
methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate
CID 18293252
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
4-phenylquinoline-2,3-dicarboxylic acid
CID 23469806
ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 26921692
methyl 2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-phenylquinoline-3-carboxylate
CID 112799764
methyl 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]-4-phenylquinoline-3-carboxylate
CID 8910715

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid (CID 16610996) is 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid is COC(=O)c1c(Cn2nc(C(=O)O)c3ccccc3c2=O)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is MFQLFKSYYPTJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5/c1-35-27(34)23-21(15-30-25(31)18-12-6-5-11-17(18)24(29-30)26(32)33)28-20-14-8-7-13-19(20)22(23)16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,32,33).
What are the key properties of 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 465.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16610996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).