(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid

C23H30N2O8 — CID 16739203

IUPAC(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid
SMILESCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)Cn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C15H11NO3.C8H19NO5/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16;1-2-9-3-5(11)7(13)8(14)6(12)4-10/h1-8H,9H2,(H,17,18);5-14H,2-4H2,1H3/t;5-,6+,7+,8+/m.0/s1
InChIKeyFIULVBUYAFMADD-HUDOLUFHSA-N
MW462.50 g/mol
LogP-0.73
Rot. Bonds9

About (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid

(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid (PubChem CID 16739203) has the molecular formula C23H30N2O8 and a molecular weight of 462.50 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid
PubChem CID16739203
Molecular FormulaC23H30N2O8
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid
SMILESCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)Cn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C15H11NO3.C8H19NO5/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16;1-2-9-3-5(11)7(13)8(14)6(12)4-10/h1-8H,9H2,(H,17,18);5-14H,2-4H2,1H3/t;5-,6+,7+,8+/m.0/s1
InChIKeyFIULVBUYAFMADD-HUDOLUFHSA-N
XLogP-0.73
TPSA172.48 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 5-0.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(9-oxoacridin-10-yl)acetic acid;(2R,3S,4R,5S)-6-(propylamino)hexane-1,2,3,4,5-pentol
CID 16738730
(2R,3R,4R,5S)-6-(butylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid
CID 16739205
2-(9-oxoacridin-10-yl)acetyl chloride
CID 15839148
10-[2-(ethylamino)ethyl]acridin-9-one
CID 61387070
N-[2-(diethylamino)-2-phenylethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 42939371
N-[2-(diethylamino)propyl]-2-(9-oxoacridin-10-yl)acetamide
CID 46433015
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836
N'-methyl-2-(9-oxoacridin-10-yl)-N'-phenylacetohydrazide
CID 25332872
(2S)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]hexanoic acid
CID 40637276
4-methyl-2-[[[2-(9-oxoacridin-10-yl)acetyl]amino]methyl]pentanoic acid
CID 120528483
N-(2-methyl-1-phenylpropyl)-2-(9-oxoacridin-10-yl)acetamide
CID 16606060
N-[2-(diethylamino)-3-phenylpropyl]-2-(9-oxoacridin-10-yl)acetamide
CID 43063424

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid?
The IUPAC name of (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid (CID 16739203) is (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid.
What is the SMILES notation for (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid?
The canonical SMILES for (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid is CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)Cn1c2ccccc2c(=O)c2ccccc21.
What is the InChIKey of (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid?
The InChIKey is FIULVBUYAFMADD-HUDOLUFHSA-N. The full InChI is InChI=1S/C15H11NO3.C8H19NO5/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16;1-2-9-3-5(11)7(13)8(14)6(12)4-10/h1-8H,9H2,(H,17,18);5-14H,2-4H2,1H3/t;5-,6+,7+,8+/m.0/s1.
What are the key properties of (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid?
(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid has a molecular weight of 462.50 g/mol, XLogP of -0.73, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol;2-(9-oxoacridin-10-yl)acetic acid is sourced from PubChem (CID 16739203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).