1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea

C25H27FN4O4 — CID 3195061

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCCN1CCCC1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H27FN4O4/c1-2-29-9-3-4-20(29)14-30(25(32)27-19-7-5-18(26)6-8-19)13-17-10-16-11-22-23(34-15-33-22)12-21(16)28-24(17)31/h5-8,10-12,20H,2-4,9,13-15H2,1H3,(H,27,32)(H,28,31)
InChIKeyADDOGVFTGJTFFA-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.91
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (PubChem CID 3195061) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
PubChem CID3195061
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCCN1CCCC1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H27FN4O4/c1-2-29-9-3-4-20(29)14-30(25(32)27-19-7-5-18(26)6-8-19)13-17-10-16-11-22-23(34-15-33-22)12-21(16)28-24(17)31/h5-8,10-12,20H,2-4,9,13-15H2,1H3,(H,27,32)(H,28,31)
InChIKeyADDOGVFTGJTFFA-UHFFFAOYSA-N
XLogP3.91
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
CID 1437586
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 25451466
3-cyclohexyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 3194959
3-(4-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
CID 25452235
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 25452925
3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 1442216
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylurea
CID 3194547
3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
CID 1462373
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
CID 1462366
3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 25453828
1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3768716
1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea
CID 3194971

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (CID 3195061) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is CCN1CCCC1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The InChIKey is ADDOGVFTGJTFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-2-29-9-3-4-20(29)14-30(25(32)27-19-7-5-18(26)6-8-19)13-17-10-16-11-22-23(34-15-33-22)12-21(16)28-24(17)31/h5-8,10-12,20H,2-4,9,13-15H2,1H3,(H,27,32)(H,28,31).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea has a molecular weight of 466.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is sourced from PubChem (CID 3195061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).