ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate

C29H34FN3O2 — CID 59368901

IUPACethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3CCc2ccccn2)cc1F
InChIInChI=1S/C29H34FN3O2/c1-3-35-29(34)15-13-22-12-14-25(20-27(22)30)32(2)21-23-8-6-11-28-26(23)10-7-18-33(28)19-16-24-9-4-5-17-31-24/h4-6,8-9,11-12,14,17,20H,3,7,10,13,15-16,18-19,21H2,1-2H3
InChIKeyAGMFGZFBFFWPAE-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.35
Rot. Bonds10

About ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate (PubChem CID 59368901) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate
PubChem CID59368901
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Nameethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3CCc2ccccn2)cc1F
InChIInChI=1S/C29H34FN3O2/c1-3-35-29(34)15-13-22-12-14-25(20-27(22)30)32(2)21-23-8-6-11-28-26(23)10-7-18-33(28)19-16-24-9-4-5-17-31-24/h4-6,8-9,11-12,14,17,20H,3,7,10,13,15-16,18-19,21H2,1-2H3
InChIKeyAGMFGZFBFFWPAE-UHFFFAOYSA-N
XLogP5.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate (CID 59368901) is ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3CCc2ccccn2)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate?
The InChIKey is AGMFGZFBFFWPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-3-35-29(34)15-13-22-12-14-25(20-27(22)30)32(2)21-23-8-6-11-28-26(23)10-7-18-33(28)19-16-24-9-4-5-17-31-24/h4-6,8-9,11-12,14,17,20H,3,7,10,13,15-16,18-19,21H2,1-2H3.
What are the key properties of ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate has a molecular weight of 475.61 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[methyl-[[1-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate is sourced from PubChem (CID 59368901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).