(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal

C17H20N2O7 — CID 126563868

IUPAC(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
SMILESCC(=O)c1cc2ccc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc2[nH]c1=O
InChIInChI=1S/C17H20N2O7/c1-8(22)11-4-9-2-3-10(5-12(9)19-17(11)26)18-13(6-20)15(24)16(25)14(23)7-21/h2-6,13-16,18,21,23-25H,7H2,1H3,(H,19,26)/t13-,14+,15+,16+/m1/s1
InChIKeyQZRZYFYJQHAEMY-UGUYLWEFSA-N
MW364.35 g/mol
LogP-1.21
Rot. Bonds8

About (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal

(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal (PubChem CID 126563868) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
PubChem CID126563868
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
SMILESCC(=O)c1cc2ccc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc2[nH]c1=O
InChIInChI=1S/C17H20N2O7/c1-8(22)11-4-9-2-3-10(5-12(9)19-17(11)26)18-13(6-20)15(24)16(25)14(23)7-21/h2-6,13-16,18,21,23-25H,7H2,1H3,(H,19,26)/t13-,14+,15+,16+/m1/s1
InChIKeyQZRZYFYJQHAEMY-UGUYLWEFSA-N
XLogP-1.21
TPSA159.95 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 5-1.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal (CID 126563868) is (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal is CC(=O)c1cc2ccc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc2[nH]c1=O.
What is the InChIKey of (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is QZRZYFYJQHAEMY-UGUYLWEFSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-8(22)11-4-9-2-3-10(5-12(9)19-17(11)26)18-13(6-20)15(24)16(25)14(23)7-21/h2-6,13-16,18,21,23-25H,7H2,1H3,(H,19,26)/t13-,14+,15+,16+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 364.35 g/mol, XLogP of -1.21, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 126563868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).