benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride

C26H26Cl2FN3O4 — CID 171085074

IUPACbenzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride
SMILESCOc1cccc(C[C@@H](N)COc2cc(F)c3ncccc3c2C(=O)OCc2ccccc2)n1.Cl.Cl
InChIInChI=1S/C26H24FN3O4.2ClH/c1-32-23-11-5-9-19(30-23)13-18(28)16-33-22-14-21(27)25-20(10-6-12-29-25)24(22)26(31)34-15-17-7-3-2-4-8-17;;/h2-12,14,18H,13,15-16,28H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyAEYOIHVHIYJVRG-JPKZNVRTSA-N
MW534.42 g/mol
LogP4.93
Rot. Bonds9

About benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride

benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride (PubChem CID 171085074) has the molecular formula C26H26Cl2FN3O4 and a molecular weight of 534.42 g/mol. Its IUPAC name is benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebenzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride
PubChem CID171085074
Molecular FormulaC26H26Cl2FN3O4
Molecular Weight534.42 g/mol
Exact Mass533.13
IUPAC Namebenzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride
SMILESCOc1cccc(C[C@@H](N)COc2cc(F)c3ncccc3c2C(=O)OCc2ccccc2)n1.Cl.Cl
InChIInChI=1S/C26H24FN3O4.2ClH/c1-32-23-11-5-9-19(30-23)13-18(28)16-33-22-14-21(27)25-20(10-6-12-29-25)24(22)26(31)34-15-17-7-3-2-4-8-17;;/h2-12,14,18H,13,15-16,28H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyAEYOIHVHIYJVRG-JPKZNVRTSA-N
XLogP4.93
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride with MolForge

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Related Compounds

benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 171085085
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride
CID 177314615
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
CID 175481443
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate
CID 171085021
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
CID 165124818
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
CID 165124975
7-(2-amino-3-phenylpropoxy)quinoline-8-carboxylic acid
CID 174205346
(6-methoxy-2-pyridinyl)methyl 5-amino-2,4-difluorobenzoate
CID 63984933
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate
CID 171085012
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride?
The IUPAC name of benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride (CID 171085074) is benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride.
What is the SMILES notation for benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride?
The canonical SMILES for benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride is COc1cccc(C[C@@H](N)COc2cc(F)c3ncccc3c2C(=O)OCc2ccccc2)n1.Cl.Cl.
What is the InChIKey of benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride?
The InChIKey is AEYOIHVHIYJVRG-JPKZNVRTSA-N. The full InChI is InChI=1S/C26H24FN3O4.2ClH/c1-32-23-11-5-9-19(30-23)13-18(28)16-33-22-14-21(27)25-20(10-6-12-29-25)24(22)26(31)34-15-17-7-3-2-4-8-17;;/h2-12,14,18H,13,15-16,28H2,1H3;2*1H/t18-;;/m1../s1.
What are the key properties of benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride?
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride has a molecular weight of 534.42 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride is sourced from PubChem (CID 171085074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).