[(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride

C30H32Cl2N2O6 — CID 67592418

IUPAC[(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride
SMILESCOc1ccc(O[C@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@H]2OC(=O)CN(C)C)cc1.Cl.Cl
InChIInChI=1S/C30H30N2O6.2ClH/c1-32(2)17-29(33)38-30-25-16-24(35-18-21-9-8-20-6-4-5-7-26(20)31-21)14-15-27(25)36-19-28(30)37-23-12-10-22(34-3)11-13-23;;/h4-16,28,30H,17-19H2,1-3H3;2*1H/t28-,30+;;/m0../s1
InChIKeyWJDUNVLPNOALBB-BPRBKGJTSA-N
MW587.50 g/mol
LogP5.65
Rot. Bonds9

About [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride

[(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride (PubChem CID 67592418) has the molecular formula C30H32Cl2N2O6 and a molecular weight of 587.50 g/mol. Its IUPAC name is [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride
PubChem CID67592418
Molecular FormulaC30H32Cl2N2O6
Molecular Weight587.50 g/mol
Exact Mass586.16
IUPAC Name[(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride
SMILESCOc1ccc(O[C@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@H]2OC(=O)CN(C)C)cc1.Cl.Cl
InChIInChI=1S/C30H30N2O6.2ClH/c1-32(2)17-29(33)38-30-25-16-24(35-18-21-9-8-20-6-4-5-7-26(20)31-21)14-15-27(25)36-19-28(30)37-23-12-10-22(34-3)11-13-23;;/h4-16,28,30H,17-19H2,1-3H3;2*1H/t28-,30+;;/m0../s1
InChIKeyWJDUNVLPNOALBB-BPRBKGJTSA-N
XLogP5.65
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride?
The IUPAC name of [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride (CID 67592418) is [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride.
What is the SMILES notation for [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride?
The canonical SMILES for [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride is COc1ccc(O[C@H]2COc3ccc(OCc4ccc5ccccc5n4)cc3[C@H]2OC(=O)CN(C)C)cc1.Cl.Cl.
What is the InChIKey of [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride?
The InChIKey is WJDUNVLPNOALBB-BPRBKGJTSA-N. The full InChI is InChI=1S/C30H30N2O6.2ClH/c1-32(2)17-29(33)38-30-25-16-24(35-18-21-9-8-20-6-4-5-7-26(20)31-21)14-15-27(25)36-19-28(30)37-23-12-10-22(34-3)11-13-23;;/h4-16,28,30H,17-19H2,1-3H3;2*1H/t28-,30+;;/m0../s1.
What are the key properties of [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride?
[(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride has a molecular weight of 587.50 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(4-methoxyphenoxy)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate;dihydrochloride is sourced from PubChem (CID 67592418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).