2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride

C23H26Cl2N2O6 — CID 90117632

IUPAC2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride
SMILESCNCC(C(=O)O)c1ccc2c(=O)cc(-c3ccccc3)oc2c1C(CNC)C(=O)O.Cl.Cl
InChIInChI=1S/C23H24N2O6.2ClH/c1-24-11-16(22(27)28)14-8-9-15-18(26)10-19(13-6-4-3-5-7-13)31-21(15)20(14)17(12-25-2)23(29)30;;/h3-10,16-17,24-25H,11-12H2,1-2H3,(H,27,28)(H,29,30);2*1H
InChIKeyQGQQLVZNHLPJBZ-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.08
Rot. Bonds9

About 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride

2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride (PubChem CID 90117632) has the molecular formula C23H26Cl2N2O6 and a molecular weight of 497.38 g/mol. Its IUPAC name is 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride
PubChem CID90117632
Molecular FormulaC23H26Cl2N2O6
Molecular Weight497.38 g/mol
Exact Mass496.12
IUPAC Name2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride
SMILESCNCC(C(=O)O)c1ccc2c(=O)cc(-c3ccccc3)oc2c1C(CNC)C(=O)O.Cl.Cl
InChIInChI=1S/C23H24N2O6.2ClH/c1-24-11-16(22(27)28)14-8-9-15-18(26)10-19(13-6-4-3-5-7-13)31-21(15)20(14)17(12-25-2)23(29)30;;/h3-10,16-17,24-25H,11-12H2,1-2H3,(H,27,28)(H,29,30);2*1H
InChIKeyQGQQLVZNHLPJBZ-UHFFFAOYSA-N
XLogP3.08
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride?
The IUPAC name of 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride (CID 90117632) is 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride.
What is the SMILES notation for 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride?
The canonical SMILES for 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride is CNCC(C(=O)O)c1ccc2c(=O)cc(-c3ccccc3)oc2c1C(CNC)C(=O)O.Cl.Cl.
What is the InChIKey of 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride?
The InChIKey is QGQQLVZNHLPJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6.2ClH/c1-24-11-16(22(27)28)14-8-9-15-18(26)10-19(13-6-4-3-5-7-13)31-21(15)20(14)17(12-25-2)23(29)30;;/h3-10,16-17,24-25H,11-12H2,1-2H3,(H,27,28)(H,29,30);2*1H.
What are the key properties of 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride?
2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride has a molecular weight of 497.38 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[1-carboxy-2-(methylamino)ethyl]-4-oxo-2-phenylchromen-7-yl]-3-(methylamino)propanoic acid;dihydrochloride is sourced from PubChem (CID 90117632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).