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

C27H34N4O3 — CID 655801

IUPAC3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CC3CCCN3CC)C(=O)NCc3ccccc3)cc2c1
InChIInChI=1S/C27H34N4O3/c1-3-30-14-8-11-23(30)19-31(27(33)28-17-20-9-6-5-7-10-20)18-22-15-21-16-24(34-4-2)12-13-25(21)29-26(22)32/h5-7,9-10,12-13,15-16,23H,3-4,8,11,14,17-19H2,1-2H3,(H,28,33)(H,29,32)
InChIKeySQNYOHXXSNGYKZ-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.12
Rot. Bonds9

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

3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea (PubChem CID 655801) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea
PubChem CID655801
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CC3CCCN3CC)C(=O)NCc3ccccc3)cc2c1
InChIInChI=1S/C27H34N4O3/c1-3-30-14-8-11-23(30)19-31(27(33)28-17-20-9-6-5-7-10-20)18-22-15-21-16-24(34-4-2)12-13-25(21)29-26(22)32/h5-7,9-10,12-13,15-16,23H,3-4,8,11,14,17-19H2,1-2H3,(H,28,33)(H,29,32)
InChIKeySQNYOHXXSNGYKZ-UHFFFAOYSA-N
XLogP4.12
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea?
The IUPAC name of 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea (CID 655801) is 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea.
What is the SMILES notation for 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea?
The canonical SMILES for 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea is CCOc1ccc2[nH]c(=O)c(CN(CC3CCCN3CC)C(=O)NCc3ccccc3)cc2c1.
What is the InChIKey of 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea?
The InChIKey is SQNYOHXXSNGYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-3-30-14-8-11-23(30)19-31(27(33)28-17-20-9-6-5-7-10-20)18-22-15-21-16-24(34-4-2)12-13-25(21)29-26(22)32/h5-7,9-10,12-13,15-16,23H,3-4,8,11,14,17-19H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea?
3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea has a molecular weight of 462.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 655801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).