(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid

C22H26N2O7 — CID 70602815

IUPAC(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
SMILESCN1Cc2c(NC3(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cccc2C(c2ccccc2)C1
InChIInChI=1S/C22H26N2O7/c1-24-10-14(12-6-3-2-4-7-12)13-8-5-9-16(15(13)11-24)23-22(30)20(27)18(26)17(25)19(31-22)21(28)29/h2-9,14,17-20,23,25-27,30H,10-11H2,1H3,(H,28,29)/t14?,17-,18-,19-,20+,22?/m0/s1
InChIKeyWQIODZLLEFKPLO-OQDAPHQOSA-N
MW430.46 g/mol
LogP-0.11
Rot. Bonds4

About (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid (PubChem CID 70602815) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
PubChem CID70602815
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
SMILESCN1Cc2c(NC3(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cccc2C(c2ccccc2)C1
InChIInChI=1S/C22H26N2O7/c1-24-10-14(12-6-3-2-4-7-12)13-8-5-9-16(15(13)11-24)23-22(30)20(27)18(26)17(25)19(31-22)21(28)29/h2-9,14,17-20,23,25-27,30H,10-11H2,1H3,(H,28,29)/t14?,17-,18-,19-,20+,22?/m0/s1
InChIKeyWQIODZLLEFKPLO-OQDAPHQOSA-N
XLogP-0.11
TPSA142.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid (CID 70602815) is (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid is CN1Cc2c(NC3(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cccc2C(c2ccccc2)C1.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid?
The InChIKey is WQIODZLLEFKPLO-OQDAPHQOSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-24-10-14(12-6-3-2-4-7-12)13-8-5-9-16(15(13)11-24)23-22(30)20(27)18(26)17(25)19(31-22)21(28)29/h2-9,14,17-20,23,25-27,30H,10-11H2,1H3,(H,28,29)/t14?,17-,18-,19-,20+,22?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of -0.11, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 70602815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).