1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea

C27H34N4O4 — CID 25452247

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccccc3OC)cc2c1
InChIInChI=1S/C27H34N4O4/c1-4-30-14-8-9-21(30)18-31(27(33)29-24-10-6-7-11-25(24)34-3)17-20-15-19-16-22(35-5-2)12-13-23(19)28-26(20)32/h6-7,10-13,15-16,21H,4-5,8-9,14,17-18H2,1-3H3,(H,28,32)(H,29,33)/t21-/m0/s1
InChIKeyGWDICWMLMPFUDW-NRFANRHFSA-N
MW478.59 g/mol
LogP4.45
Rot. Bonds9

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea (PubChem CID 25452247) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
PubChem CID25452247
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccccc3OC)cc2c1
InChIInChI=1S/C27H34N4O4/c1-4-30-14-8-9-21(30)18-31(27(33)29-24-10-6-7-11-25(24)34-3)17-20-15-19-16-22(35-5-2)12-13-23(19)28-26(20)32/h6-7,10-13,15-16,21H,4-5,8-9,14,17-18H2,1-3H3,(H,28,32)(H,29,33)/t21-/m0/s1
InChIKeyGWDICWMLMPFUDW-NRFANRHFSA-N
XLogP4.45
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
CID 25452235
1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3194801
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 25451466
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea
CID 652717
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3194715
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]urea
CID 1437233
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3829015
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]urea
CID 3194738
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 25409633
1-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 1430433

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea (CID 25452247) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea is CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccccc3OC)cc2c1.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea?
The InChIKey is GWDICWMLMPFUDW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-4-30-14-8-9-21(30)18-31(27(33)29-24-10-6-7-11-25(24)34-3)17-20-15-19-16-22(35-5-2)12-13-23(19)28-26(20)32/h6-7,10-13,15-16,21H,4-5,8-9,14,17-18H2,1-3H3,(H,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 478.59 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 25452247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).