methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate

C22H22N2O5S — CID 59846260

IUPACmethyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(C)nc2n1C1CC1
InChIInChI=1S/C22H22N2O5S/c1-13-4-11-17-20(25)18(12-14-5-9-16(10-6-14)30(3,27)28)19(22(26)29-2)24(15-7-8-15)21(17)23-13/h4-6,9-11,15H,7-8,12H2,1-3H3
InChIKeyBLHVYSXTJCCXLR-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.82
Rot. Bonds5

About methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate

methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate (PubChem CID 59846260) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate
PubChem CID59846260
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(C)nc2n1C1CC1
InChIInChI=1S/C22H22N2O5S/c1-13-4-11-17-20(25)18(12-14-5-9-16(10-6-14)30(3,27)28)19(22(26)29-2)24(15-7-8-15)21(17)23-13/h4-6,9-11,15H,7-8,12H2,1-3H3
InChIKeyBLHVYSXTJCCXLR-UHFFFAOYSA-N
XLogP2.82
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate (CID 59846260) is methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate is COC(=O)c1c(Cc2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(C)nc2n1C1CC1.
What is the InChIKey of methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate?
The InChIKey is BLHVYSXTJCCXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-13-4-11-17-20(25)18(12-14-5-9-16(10-6-14)30(3,27)28)19(22(26)29-2)24(15-7-8-15)21(17)23-13/h4-6,9-11,15H,7-8,12H2,1-3H3.
What are the key properties of methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate?
methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-7-methyl-3-[(4-methylsulfonylphenyl)methyl]-4-oxo-1,8-naphthyridine-2-carboxylate is sourced from PubChem (CID 59846260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).