7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide

C18H21NO7 — CID 118710061

IUPAC7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide
SMILESCc1ccc2c(c1)C=C(C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C2
InChIInChI=1S/C18H21NO7/c1-8-2-3-9-6-12(21)11(5-10(9)4-8)17(25)19-18-16(24)15(23)14(22)13(7-20)26-18/h2-5,13-16,18,20,22-24H,6-7H2,1H3,(H,19,25)/t13-,14-,15+,16-,18-/m1/s1
InChIKeyBDSDXZZGIGLZEB-XLKGFZLASA-N
MW363.37 g/mol
LogP-1.58
Rot. Bonds3

About 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide

7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide (PubChem CID 118710061) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide.

Molecular Properties

Compound Name7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide
PubChem CID118710061
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide
SMILESCc1ccc2c(c1)C=C(C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C2
InChIInChI=1S/C18H21NO7/c1-8-2-3-9-6-12(21)11(5-10(9)4-8)17(25)19-18-16(24)15(23)14(22)13(7-20)26-18/h2-5,13-16,18,20,22-24H,6-7H2,1H3,(H,19,25)/t13-,14-,15+,16-,18-/m1/s1
InChIKeyBDSDXZZGIGLZEB-XLKGFZLASA-N
XLogP-1.58
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 123190401
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid
CID 72999131
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 71057560
5-ethyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiophene-2-carboxamide
CID 102255185
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 101019332
N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
CID 54571177
N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide
CID 56631374
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
CID 131865322
4-acetyl-3-methyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
CID 158052492
N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide
CID 144565716

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide?
The IUPAC name of 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide (CID 118710061) is 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide.
What is the SMILES notation for 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide?
The canonical SMILES for 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide is Cc1ccc2c(c1)C=C(C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C2.
What is the InChIKey of 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide?
The InChIKey is BDSDXZZGIGLZEB-XLKGFZLASA-N. The full InChI is InChI=1S/C18H21NO7/c1-8-2-3-9-6-12(21)11(5-10(9)4-8)17(25)19-18-16(24)15(23)14(22)13(7-20)26-18/h2-5,13-16,18,20,22-24H,6-7H2,1H3,(H,19,25)/t13-,14-,15+,16-,18-/m1/s1.
What are the key properties of 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide?
7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide has a molecular weight of 363.37 g/mol, XLogP of -1.58, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-oxo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-naphthalene-2-carboxamide is sourced from PubChem (CID 118710061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).