N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide

C19H21N3O7 — CID 3380016

IUPACN-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESO=C(NN=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)c1ccncc1
InChIInChI=1S/C19H21N3O7/c23-10-14-15(24)16(25)17(26)19(29-14)28-13-3-1-11(2-4-13)9-21-22-18(27)12-5-7-20-8-6-12/h1-9,14-17,19,23-26H,10H2,(H,22,27)
InChIKeyJLTKHQOIUGCLNI-UHFFFAOYSA-N
MW403.39 g/mol
LogP-0.98
Rot. Bonds6

About N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide

N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 3380016) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID3380016
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC NameN-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESO=C(NN=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)c1ccncc1
InChIInChI=1S/C19H21N3O7/c23-10-14-15(24)16(25)17(26)19(29-14)28-13-3-1-11(2-4-13)9-21-22-18(27)12-5-7-20-8-6-12/h1-9,14-17,19,23-26H,10H2,(H,22,27)
InChIKeyJLTKHQOIUGCLNI-UHFFFAOYSA-N
XLogP-0.98
TPSA153.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 118715887
[(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea
CID 45485923
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
(2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide
CID 129448300
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
2-(hydroxymethyl)-6-(4-methanimidoylphenoxy)oxane-3,4,5-triol
CID 88964794
N-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 51042560
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide (CID 3380016) is N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide is O=C(NN=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)c1ccncc1.
What is the InChIKey of N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is JLTKHQOIUGCLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c23-10-14-15(24)16(25)17(26)19(29-14)28-13-3-1-11(2-4-13)9-21-22-18(27)12-5-7-20-8-6-12/h1-9,14-17,19,23-26H,10H2,(H,22,27).
What are the key properties of N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide?
N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 403.39 g/mol, XLogP of -0.98, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 3380016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).