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

C29H33FN2O2 — CID 59369159

IUPACethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(c2ccccc2)CCC3)cc1F
InChIInChI=1S/C29H33FN2O2/c1-4-34-28(33)17-15-22-14-16-26(19-27(22)30)31(3)20-24-13-12-23-9-8-18-32(29(23)21(24)2)25-10-6-5-7-11-25/h5-7,10-14,16,19H,4,8-9,15,17-18,20H2,1-3H3
InChIKeyIHYPIVPVCWKENQ-UHFFFAOYSA-N
MW460.59 g/mol
LogP6.35
Rot. Bonds8

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

ethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate (PubChem CID 59369159) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate
PubChem CID59369159
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Nameethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(c2ccccc2)CCC3)cc1F
InChIInChI=1S/C29H33FN2O2/c1-4-34-28(33)17-15-22-14-16-26(19-27(22)30)31(3)20-24-13-12-23-9-8-18-32(29(23)21(24)2)25-10-6-5-7-11-25/h5-7,10-14,16,19H,4,8-9,15,17-18,20H2,1-3H3
InChIKeyIHYPIVPVCWKENQ-UHFFFAOYSA-N
XLogP6.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.35
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-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate (CID 59369159) is ethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-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-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(C)Cc2ccc3c(c2C)N(c2ccccc2)CCC3)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate?
The InChIKey is IHYPIVPVCWKENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-4-34-28(33)17-15-22-14-16-26(19-27(22)30)31(3)20-24-13-12-23-9-8-18-32(29(23)21(24)2)25-10-6-5-7-11-25/h5-7,10-14,16,19H,4,8-9,15,17-18,20H2,1-3H3.
What are the key properties of ethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[methyl-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate has a molecular weight of 460.59 g/mol, XLogP of 6.35, 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-phenyl-3,4-dihydro-2H-quinolin-7-yl)methyl]amino]phenyl]propanoate is sourced from PubChem (CID 59369159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).