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

C30H35FN2O2 — CID 59369244

IUPACethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(c2ccccc2C)CCC3)cc1F
InChIInChI=1S/C30H35FN2O2/c1-5-35-29(34)17-15-23-14-16-26(19-27(23)31)32(4)20-25-13-12-24-10-8-18-33(30(24)22(25)3)28-11-7-6-9-21(28)2/h6-7,9,11-14,16,19H,5,8,10,15,17-18,20H2,1-4H3
InChIKeyVKAWOOZPXNPKKT-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.66
Rot. Bonds8

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

ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate (PubChem CID 59369244) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
PubChem CID59369244
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Nameethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(c2ccccc2C)CCC3)cc1F
InChIInChI=1S/C30H35FN2O2/c1-5-35-29(34)17-15-23-14-16-26(19-27(23)31)32(4)20-25-13-12-24-10-8-18-33(30(24)22(25)3)28-11-7-6-9-21(28)2/h6-7,9,11-14,16,19H,5,8,10,15,17-18,20H2,1-4H3
InChIKeyVKAWOOZPXNPKKT-UHFFFAOYSA-N
XLogP6.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.66
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-methylphenyl)-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-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate (CID 59369244) is ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(c2ccccc2C)CCC3)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
The InChIKey is VKAWOOZPXNPKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-5-35-29(34)17-15-23-14-16-26(19-27(23)31)32(4)20-25-13-12-24-10-8-18-33(30(24)22(25)3)28-11-7-6-9-21(28)2/h6-7,9,11-14,16,19H,5,8,10,15,17-18,20H2,1-4H3.
What are the key properties of ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate has a molecular weight of 474.62 g/mol, XLogP of 6.66, 8 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-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate is sourced from PubChem (CID 59369244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).