5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid

C26H32N6O5S — CID 176529967

IUPAC5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid
SMILESCCC1=Cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H]4CC[C@H]43)cc2NC1=C=O.CS(=O)(=O)O
InChIInChI=1S/C25H28N6O2.CH4O3S/c1-3-17-11-20-21(29-22(17)15-32)10-16(12-27-20)14-30-8-9-31(24-7-6-23(24)30)18-4-5-19(28-13-18)25(33)26-2;1-5(2,3)4/h4-5,10-13,23-24,29H,3,6-9,14H2,1-2H3,(H,26,33);1H3,(H,2,3,4)/t23-,24+;/m1./s1
InChIKeyNSJLSQLKUQBUMM-ITNPDYSASA-N
MW540.65 g/mol
LogP2.13
Rot. Bonds5

About 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid

5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid (PubChem CID 176529967) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid
PubChem CID176529967
Molecular FormulaC26H32N6O5S
Molecular Weight540.65 g/mol
Exact Mass540.22
IUPAC Name5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid
SMILESCCC1=Cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H]4CC[C@H]43)cc2NC1=C=O.CS(=O)(=O)O
InChIInChI=1S/C25H28N6O2.CH4O3S/c1-3-17-11-20-21(29-22(17)15-32)10-16(12-27-20)14-30-8-9-31(24-7-6-23(24)30)18-4-5-19(28-13-18)25(33)26-2;1-5(2,3)4/h4-5,10-13,23-24,29H,3,6-9,14H2,1-2H3,(H,26,33);1H3,(H,2,3,4)/t23-,24+;/m1./s1
InChIKeyNSJLSQLKUQBUMM-ITNPDYSASA-N
XLogP2.13
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid?
The IUPAC name of 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid (CID 176529967) is 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid is CCC1=Cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H]4CC[C@H]43)cc2NC1=C=O.CS(=O)(=O)O.
What is the InChIKey of 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid?
The InChIKey is NSJLSQLKUQBUMM-ITNPDYSASA-N. The full InChI is InChI=1S/C25H28N6O2.CH4O3S/c1-3-17-11-20-21(29-22(17)15-32)10-16(12-27-20)14-30-8-9-31(24-7-6-23(24)30)18-4-5-19(28-13-18)25(33)26-2;1-5(2,3)4/h4-5,10-13,23-24,29H,3,6-9,14H2,1-2H3,(H,26,33);1H3,(H,2,3,4)/t23-,24+;/m1./s1.
What are the key properties of 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid?
5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid has a molecular weight of 540.65 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,6R)-5-[[7-ethyl-6-(oxomethylidene)-5H-1,5-naphthyridin-3-yl]methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 176529967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).