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

C18H22N2O6 — CID 140877823

IUPAC(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
SMILES[2H]N(c1ccc2c(C=CC)cc(=O)[nH]c2c1)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
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)/t14-,15+,17+,18+/m0/s1/i/hD
InChIKeyLRZKLWLRGJGFHN-GQPYVBPSSA-N
MW363.39 g/mol
LogP-0.38
Rot. Bonds8

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

(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal (PubChem CID 140877823) has the molecular formula C18H22N2O6 and a molecular weight of 363.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
PubChem CID140877823
Molecular FormulaC18H22N2O6
Molecular Weight363.39 g/mol
Exact Mass363.15
IUPAC Name(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
SMILES[2H]N(c1ccc2c(C=CC)cc(=O)[nH]c2c1)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
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)/t14-,15+,17+,18+/m0/s1/i/hD
InChIKeyLRZKLWLRGJGFHN-GQPYVBPSSA-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 ≤ 500363.39
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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Launch Full Analysis

Related Compounds

(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)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal
CID 126563814
(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)-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-[[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)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563825
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563863
methyl 4-[(Z)-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-oxo-1H-quinoline-7-carboxylate
CID 74890557
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal
CID 126563817
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal (CID 140877823) is (2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal is [2H]N(c1ccc2c(C=CC)cc(=O)[nH]c2c1)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is LRZKLWLRGJGFHN-GQPYVBPSSA-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)/t14-,15+,17+,18+/m0/s1/i/hD.
What are the key properties of (2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal?
(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 363.39 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 (2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 140877823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).