ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate

C25H27FN4O3 — CID 95086537

IUPACethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](NC(=O)Nc1cc(F)c2nc(N3CCCC3)ccc2c1)c1ccccc1
InChIInChI=1S/C25H27FN4O3/c1-2-33-23(31)16-21(17-8-4-3-5-9-17)28-25(32)27-19-14-18-10-11-22(30-12-6-7-13-30)29-24(18)20(26)15-19/h3-5,8-11,14-15,21H,2,6-7,12-13,16H2,1H3,(H2,27,28,32)/t21-/m1/s1
InChIKeyPDOALQHBYTZVMX-OAQYLSRUSA-N
MW450.51 g/mol
LogP4.79
Rot. Bonds7

About ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate

ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate (PubChem CID 95086537) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
PubChem CID95086537
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Nameethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](NC(=O)Nc1cc(F)c2nc(N3CCCC3)ccc2c1)c1ccccc1
InChIInChI=1S/C25H27FN4O3/c1-2-33-23(31)16-21(17-8-4-3-5-9-17)28-25(32)27-19-14-18-10-11-22(30-12-6-7-13-30)29-24(18)20(26)15-19/h3-5,8-11,14-15,21H,2,6-7,12-13,16H2,1H3,(H2,27,28,32)/t21-/m1/s1
InChIKeyPDOALQHBYTZVMX-OAQYLSRUSA-N
XLogP4.79
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl (3S)-3-[(8-fluoro-2-morpholin-4-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
CID 95086548
ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 95086547
ethyl 2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 53110797
1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110709
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-propylurea
CID 53110728
N-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-2-methylbenzamide
CID 50830209
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea
CID 53110725
1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea
CID 53110758
1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110700
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
1-(3,4-dimethylphenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53110801
ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate
CID 92869915

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate (CID 95086537) is ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate is CCOC(=O)C[C@@H](NC(=O)Nc1cc(F)c2nc(N3CCCC3)ccc2c1)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is PDOALQHBYTZVMX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-2-33-23(31)16-21(17-8-4-3-5-9-17)28-25(32)27-19-14-18-10-11-22(30-12-6-7-13-30)29-24(18)20(26)15-19/h3-5,8-11,14-15,21H,2,6-7,12-13,16H2,1H3,(H2,27,28,32)/t21-/m1/s1.
What are the key properties of ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate?
ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 450.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 95086537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).