(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal

C18H22N2O6 — CID 126563858

IUPAC(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal
SMILESC/C=C\c1cc(=O)[nH]c2cc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12
InChIInChI=1S/C18H22N2O6/c1-2-3-10-6-16(24)20-13-7-11(4-5-12(10)13)19-14(8-21)17(25)18(26)15(23)9-22/h2-8,14-15,17-19,22-23,25-26H,9H2,1H3,(H,20,24)/b3-2-/t14-,15+,17+,18+/m1/s1
InChIKeyLRZKLWLRGJGFHN-MGHXXKNWSA-N
MW362.38 g/mol
LogP-0.38
Rot. Bonds8

About (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal

(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal (PubChem CID 126563858) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal.

Molecular Properties

Compound Name(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal
PubChem CID126563858
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal
SMILESC/C=C\c1cc(=O)[nH]c2cc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12
InChIInChI=1S/C18H22N2O6/c1-2-3-10-6-16(24)20-13-7-11(4-5-12(10)13)19-14(8-21)17(25)18(26)15(23)9-22/h2-8,14-15,17-19,22-23,25-26H,9H2,1H3,(H,20,24)/b3-2-/t14-,15+,17+,18+/m1/s1
InChIKeyLRZKLWLRGJGFHN-MGHXXKNWSA-N
XLogP-0.38
TPSA142.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 5-0.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal?
The IUPAC name of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal (CID 126563858) is (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal.
What is the SMILES notation for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal?
The canonical SMILES for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal is C/C=C\c1cc(=O)[nH]c2cc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12.
What is the InChIKey of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal?
The InChIKey is LRZKLWLRGJGFHN-MGHXXKNWSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-2-3-10-6-16(24)20-13-7-11(4-5-12(10)13)19-14(8-21)17(25)18(26)15(23)9-22/h2-8,14-15,17-19,22-23,25-26H,9H2,1H3,(H,20,24)/b3-2-/t14-,15+,17+,18+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal?
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal has a molecular weight of 362.38 g/mol, XLogP of -0.38, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal is sourced from PubChem (CID 126563858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).