ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate

C26H29FN2O2 — CID 71243734

IUPACethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2nc3ccc(F)cc3cc2C)C2CC(C)(C)C2)cc1
InChIInChI=1S/C26H29FN2O2/c1-5-31-25(30)18-8-6-17(7-9-18)23(20-14-26(3,4)15-20)29-24-16(2)12-19-13-21(27)10-11-22(19)28-24/h6-13,20,23H,5,14-15H2,1-4H3,(H,28,29)
InChIKeyIPFXYFOOKRZKGE-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.45
Rot. Bonds6

About ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate

ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate (PubChem CID 71243734) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate
PubChem CID71243734
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Nameethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2nc3ccc(F)cc3cc2C)C2CC(C)(C)C2)cc1
InChIInChI=1S/C26H29FN2O2/c1-5-31-25(30)18-8-6-17(7-9-18)23(20-14-26(3,4)15-20)29-24-16(2)12-19-13-21(27)10-11-22(19)28-24/h6-13,20,23H,5,14-15H2,1-4H3,(H,28,29)
InChIKeyIPFXYFOOKRZKGE-UHFFFAOYSA-N
XLogP6.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate?
The IUPAC name of ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate (CID 71243734) is ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate is CCOC(=O)c1ccc(C(Nc2nc3ccc(F)cc3cc2C)C2CC(C)(C)C2)cc1.
What is the InChIKey of ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate?
The InChIKey is IPFXYFOOKRZKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-5-31-25(30)18-8-6-17(7-9-18)23(20-14-26(3,4)15-20)29-24-16(2)12-19-13-21(27)10-11-22(19)28-24/h6-13,20,23H,5,14-15H2,1-4H3,(H,28,29).
What are the key properties of ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate?
ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate has a molecular weight of 420.53 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,3-dimethylcyclobutyl)-[(6-fluoro-3-methylquinolin-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 71243734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).