N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide

C17H18N2O3 — CID 111110472

IUPACN-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(NCC1(O)CCCc2ccccc21)c1cccc[n+]1[O-]
InChIInChI=1S/C17H18N2O3/c20-16(15-9-3-4-11-19(15)22)18-12-17(21)10-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-9,11,21H,5,7,10,12H2,(H,18,20)
InChIKeyCFSIKECPSVSDMQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.27
Rot. Bonds3

About N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 111110472) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID111110472
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(NCC1(O)CCCc2ccccc21)c1cccc[n+]1[O-]
InChIInChI=1S/C17H18N2O3/c20-16(15-9-3-4-11-19(15)22)18-12-17(21)10-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-9,11,21H,5,7,10,12H2,(H,18,20)
InChIKeyCFSIKECPSVSDMQ-UHFFFAOYSA-N
XLogP1.27
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 111110498
1-oxido-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyridin-1-ium-2-carboxamide
CID 51116095
(1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide
CID 95986974
N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 95177201
2-fluoro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-methylbenzamide
CID 111780826
2-fluoro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]pyridine-4-carboxamide
CID 111110496
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 111110487
2-cyclobutyloxy-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]benzamide
CID 86972570
2,2-dichloro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 111110680
N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-4-(1,3-oxazol-5-yl)benzamide
CID 95177148
4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide
CID 95177190
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 111540492

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 111110472) is N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(NCC1(O)CCCc2ccccc21)c1cccc[n+]1[O-].
What is the InChIKey of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is CFSIKECPSVSDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16(15-9-3-4-11-19(15)22)18-12-17(21)10-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-9,11,21H,5,7,10,12H2,(H,18,20).
What are the key properties of N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 111110472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).