2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride

C28H32Cl2F2N2O4 — CID 69184699

About 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride

2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride (PubChem CID 69184699) has the molecular formula C28H32Cl2F2N2O4 and a molecular weight of 569.48 g/mol. Its IUPAC name is 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride
• PubChem CID: 69184699
• Molecular Formula: C28H32Cl2F2N2O4
• Molecular Weight: 569.48 g/mol
• Exact Mass: 568.17
• IUPAC Name: 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride
• SMILES: COc1ccc2nccc(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)O)O3)c2c1.Cl.Cl
• InChI: InChI=1S/C28H30F2N2O4.2ClH/c1-35-22-8-10-25-23(16-22)18(12-14-32-25)4-6-21-7-11-26(27(36-21)17-28(33)34)31-13-2-3-19-15-20(29)5-9-24(19)30;;/h2-3,5,8-10,12,14-16,21,26-27,31H,4,6-7,11,13,17H2,1H3,(H,33,34);2*1H/b3-2+;;/t21-,26-,27-;;/m1../s1
• InChIKey: KAXSNXUVFMQDCG-AIOQQVJUSA-N
• XLogP: 5.99
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride?

The IUPAC name of 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride (CID 69184699) is 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride?

The canonical SMILES for 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride is COc1ccc2nccc(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CC(=O)O)O3)c2c1.Cl.Cl.

What is the InChIKey of 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride?

The InChIKey is KAXSNXUVFMQDCG-AIOQQVJUSA-N. The full InChI is InChI=1S/C28H30F2N2O4.2ClH/c1-35-22-8-10-25-23(16-22)18(12-14-32-25)4-6-21-7-11-26(27(36-21)17-28(33)34)31-13-2-3-19-15-20(29)5-9-24(19)30;;/h2-3,5,8-10,12,14-16,21,26-27,31H,4,6-7,11,13,17H2,1H3,(H,33,34);2*1H/b3-2+;;/t21-,26-,27-;;/m1../s1.

What are the key properties of 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride?

2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride has a molecular weight of 569.48 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 69184699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).