ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate

C27H37FN2O2 — CID 59368533

IUPACethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(CC(C)C)CCC3)cc1F
InChIInChI=1S/C27H37FN2O2/c1-6-32-26(31)14-12-21-11-13-24(16-25(21)28)29(5)18-23-10-9-22-8-7-15-30(17-19(2)3)27(22)20(23)4/h9-11,13,16,19H,6-8,12,14-15,17-18H2,1-5H3
InChIKeyZZKLSKIANHQQBL-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.67
Rot. Bonds9

About ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate (PubChem CID 59368533) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
PubChem CID59368533
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Nameethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(CC(C)C)CCC3)cc1F
InChIInChI=1S/C27H37FN2O2/c1-6-32-26(31)14-12-21-11-13-24(16-25(21)28)29(5)18-23-10-9-22-8-7-15-30(17-19(2)3)27(22)20(23)4/h9-11,13,16,19H,6-8,12,14-15,17-18H2,1-5H3
InChIKeyZZKLSKIANHQQBL-UHFFFAOYSA-N
XLogP5.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate (CID 59368533) is ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(CC(C)C)CCC3)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
The InChIKey is ZZKLSKIANHQQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-6-32-26(31)14-12-21-11-13-24(16-25(21)28)29(5)18-23-10-9-22-8-7-15-30(17-19(2)3)27(22)20(23)4/h9-11,13,16,19H,6-8,12,14-15,17-18H2,1-5H3.
What are the key properties of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate has a molecular weight of 440.60 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate is sourced from PubChem (CID 59368533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).