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

C16H20N2O6 — CID 126563814

IUPAC(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal
SMILESCc1cc2ccc(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2[nH]c1=O
InChIInChI=1S/C16H20N2O6/c1-8-4-9-2-3-10(5-11(9)18-16(8)24)17-12(6-19)14(22)15(23)13(21)7-20/h2-6,12-15,17,20-23H,7H2,1H3,(H,18,24)/t12-,13+,14+,15+/m0/s1
InChIKeyLJLBPZOJMGAVJX-GBJTYRQASA-N
MW336.34 g/mol
LogP-1.11
Rot. Bonds7

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

(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal (PubChem CID 126563814) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal
PubChem CID126563814
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal
SMILESCc1cc2ccc(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2[nH]c1=O
InChIInChI=1S/C16H20N2O6/c1-8-4-9-2-3-10(5-11(9)18-16(8)24)17-12(6-19)14(22)15(23)13(21)7-20/h2-6,12-15,17,20-23H,7H2,1H3,(H,18,24)/t12-,13+,14+,15+/m0/s1
InChIKeyLJLBPZOJMGAVJX-GBJTYRQASA-N
XLogP-1.11
TPSA142.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 5-1.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563868
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal
CID 126563812
(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
(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563825
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
CID 126563820
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
CID 126563973
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal
CID 126563817
N-(3-methyl-2-oxo-1H-quinolin-7-yl)propanamide
CID 110427931
(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 140877823
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal
CID 126563908
3,7-dimethyl-1H-quinolin-2-one
CID 12693830
N-(3-methyl-2-oxo-1H-quinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 110428035

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal?
The IUPAC name of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal (CID 126563814) is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal is Cc1cc2ccc(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2[nH]c1=O.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal?
The InChIKey is LJLBPZOJMGAVJX-GBJTYRQASA-N. The full InChI is InChI=1S/C16H20N2O6/c1-8-4-9-2-3-10(5-11(9)18-16(8)24)17-12(6-19)14(22)15(23)13(21)7-20/h2-6,12-15,17,20-23H,7H2,1H3,(H,18,24)/t12-,13+,14+,15+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal?
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal has a molecular weight of 336.34 g/mol, XLogP of -1.11, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal is sourced from PubChem (CID 126563814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).