3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea

C23H24ClN3O3 — CID 3194371

IUPAC3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESCc1cccc2cc(CN(CC3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12
InChIInChI=1S/C23H24ClN3O3/c1-15-4-2-5-16-12-17(22(28)26-21(15)16)13-27(14-20-6-3-11-30-20)23(29)25-19-9-7-18(24)8-10-19/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyGKSZNHIBMPVALX-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.70
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea

3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea (PubChem CID 3194371) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea
PubChem CID3194371
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESCc1cccc2cc(CN(CC3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12
InChIInChI=1S/C23H24ClN3O3/c1-15-4-2-5-16-12-17(22(28)26-21(15)16)13-27(14-20-6-3-11-30-20)23(29)25-19-9-7-18(24)8-10-19/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyGKSZNHIBMPVALX-UHFFFAOYSA-N
XLogP4.70
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462803
3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171182
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1138180
3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374913
3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25452466
3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 25452470
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
N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 3151688
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3172385
2,2,2-trifluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1445627
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1462806
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1157151

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea (CID 3194371) is 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea is Cc1cccc2cc(CN(CC3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The InChIKey is GKSZNHIBMPVALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-15-4-2-5-16-12-17(22(28)26-21(15)16)13-27(14-20-6-3-11-30-20)23(29)25-19-9-7-18(24)8-10-19/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea has a molecular weight of 425.92 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 3194371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).