ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate

C26H33FN2O4 — CID 59368512

IUPACethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(Cc2ccc3c(c2)NCCC3)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C26H33FN2O4/c1-5-32-24(30)13-11-19-10-12-21(16-22(19)27)29(25(31)33-26(2,3)4)17-18-8-9-20-7-6-14-28-23(20)15-18/h8-10,12,15-16,28H,5-7,11,13-14,17H2,1-4H3
InChIKeyWMCCKRLPAWLPIQ-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.62
Rot. Bonds7

About ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate (PubChem CID 59368512) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate
PubChem CID59368512
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Nameethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(Cc2ccc3c(c2)NCCC3)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C26H33FN2O4/c1-5-32-24(30)13-11-19-10-12-21(16-22(19)27)29(25(31)33-26(2,3)4)17-18-8-9-20-7-6-14-28-23(20)15-18/h8-10,12,15-16,28H,5-7,11,13-14,17H2,1-4H3
InChIKeyWMCCKRLPAWLPIQ-UHFFFAOYSA-N
XLogP5.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate (CID 59368512) is ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(Cc2ccc3c(c2)NCCC3)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate?
The InChIKey is WMCCKRLPAWLPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-5-32-24(30)13-11-19-10-12-21(16-22(19)27)29(25(31)33-26(2,3)4)17-18-8-9-20-7-6-14-28-23(20)15-18/h8-10,12,15-16,28H,5-7,11,13-14,17H2,1-4H3.
What are the key properties of ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate has a molecular weight of 456.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate is sourced from PubChem (CID 59368512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).