1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea

C28H29N3O3 — CID 1462538

IUPAC1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
SMILESCOc1ccc(NC(=O)N(CCc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-19-15-20(2)25-17-22(27(32)30-26(25)16-19)18-31(14-13-21-7-5-4-6-8-21)28(33)29-23-9-11-24(34-3)12-10-23/h4-12,15-17H,13-14,18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyPUQPVPMLJWRHFC-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.43
Rot. Bonds7

About 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea (PubChem CID 1462538) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
PubChem CID1462538
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
SMILESCOc1ccc(NC(=O)N(CCc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-19-15-20(2)25-17-22(27(32)30-26(25)16-19)18-31(14-13-21-7-5-4-6-8-21)28(33)29-23-9-11-24(34-3)12-10-23/h4-12,15-17H,13-14,18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyPUQPVPMLJWRHFC-UHFFFAOYSA-N
XLogP5.43
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea (CID 1462538) is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea is COc1ccc(NC(=O)N(CCc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1.
What is the InChIKey of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea?
The InChIKey is PUQPVPMLJWRHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-15-20(2)25-17-22(27(32)30-26(25)16-19)18-31(14-13-21-7-5-4-6-8-21)28(33)29-23-9-11-24(34-3)12-10-23/h4-12,15-17H,13-14,18H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea?
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea has a molecular weight of 455.56 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 1462538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).