6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid

C16H20N2O6 — CID 142624853

IUPAC6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCOc1c(C=O)n(CC2OC3CCC(C3)N2C)cc(C(=O)O)c1=O
InChIInChI=1S/C16H20N2O6/c1-17-9-3-4-10(5-9)24-13(17)7-18-6-11(16(21)22)14(20)15(23-2)12(18)8-19/h6,8-10,13H,3-5,7H2,1-2H3,(H,21,22)
InChIKeySAJJAEMBSZIOQN-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.58
Rot. Bonds5

About 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid

6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 142624853) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
PubChem CID142624853
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCOc1c(C=O)n(CC2OC3CCC(C3)N2C)cc(C(=O)O)c1=O
InChIInChI=1S/C16H20N2O6/c1-17-9-3-4-10(5-9)24-13(17)7-18-6-11(16(21)22)14(20)15(23-2)12(18)8-19/h6,8-10,13H,3-5,7H2,1-2H3,(H,21,22)
InChIKeySAJJAEMBSZIOQN-UHFFFAOYSA-N
XLogP0.58
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(1R,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 90328108
(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 90327942
(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 90327953
(2R,5S,13aR)-8-methoxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxylic acid
CID 90328049
(1S,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 90328071
(1S,11S,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 130418292
(10R,12S,15R)-4-hydroxy-12,15-dimethyl-2,5-dioxo-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
CID 142496575
(10R,12S,15R)-4-methoxy-12,15-dimethyl-2,5-dioxo-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
CID 142496585
Ethane;6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 142624852
5-Methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 147603917
(2R,5S,13aR)-8-Methoxy-13a-methyl-7,9-dioxo-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxylic acid
CID 147749822

Frequently Asked Questions

What is the IUPAC name of 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid (CID 142624853) is 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid is COc1c(C=O)n(CC2OC3CCC(C3)N2C)cc(C(=O)O)c1=O.
What is the InChIKey of 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is SAJJAEMBSZIOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-17-9-3-4-10(5-9)24-13(17)7-18-6-11(16(21)22)14(20)15(23-2)12(18)8-19/h6,8-10,13H,3-5,7H2,1-2H3,(H,21,22).
What are the key properties of 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid?
6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 142624853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).