2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide

C21H26N4O5 — CID 25123663

IUPAC2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCNC(=O)c1c(N)n(C2CCOCC2)c2nc(C#CC(C)(O)COC)ccc2c1=O
InChIInChI=1S/C21H26N4O5/c1-21(28,12-29-3)9-6-13-4-5-15-17(26)16(20(27)23-2)18(22)25(19(15)24-13)14-7-10-30-11-8-14/h4-5,14,28H,7-8,10-12,22H2,1-3H3,(H,23,27)
InChIKeyUSNWADHMHCNMLD-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.44
Rot. Bonds4

About 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide

2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 25123663) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID25123663
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCNC(=O)c1c(N)n(C2CCOCC2)c2nc(C#CC(C)(O)COC)ccc2c1=O
InChIInChI=1S/C21H26N4O5/c1-21(28,12-29-3)9-6-13-4-5-15-17(26)16(20(27)23-2)18(22)25(19(15)24-13)14-7-10-30-11-8-14/h4-5,14,28H,7-8,10-12,22H2,1-3H3,(H,23,27)
InChIKeyUSNWADHMHCNMLD-UHFFFAOYSA-N
XLogP0.44
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 25123663) is 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide is CNC(=O)c1c(N)n(C2CCOCC2)c2nc(C#CC(C)(O)COC)ccc2c1=O.
What is the InChIKey of 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is USNWADHMHCNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-21(28,12-29-3)9-6-13-4-5-15-17(26)16(20(27)23-2)18(22)25(19(15)24-13)14-7-10-30-11-8-14/h4-5,14,28H,7-8,10-12,22H2,1-3H3,(H,23,27).
What are the key properties of 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide?
2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-1-(oxan-4-yl)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 25123663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).