3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

C24H26ClN3O5 — CID 25452470

IUPAC3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1cc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H26ClN3O5/c1-31-21-11-15-10-16(23(29)27-20(15)12-22(21)32-2)13-28(14-19-4-3-9-33-19)24(30)26-18-7-5-17(25)6-8-18/h5-8,10-12,19H,3-4,9,13-14H2,1-2H3,(H,26,30)(H,27,29)/t19-/m1/s1
InChIKeyMAVUCNBMGOEPMJ-LJQANCHMSA-N
MW471.94 g/mol
LogP4.41
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 25452470) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID25452470
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1cc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H26ClN3O5/c1-31-21-11-15-10-16(23(29)27-20(15)12-22(21)32-2)13-28(14-19-4-3-9-33-19)24(30)26-18-7-5-17(25)6-8-18/h5-8,10-12,19H,3-4,9,13-14H2,1-2H3,(H,26,30)(H,27,29)/t19-/m1/s1
InChIKeyMAVUCNBMGOEPMJ-LJQANCHMSA-N
XLogP4.41
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 25453828
3-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25452444
3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 3194371
3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462803
1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3768716
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1149839
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 3194807
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462490
3-(4-methoxyphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3176197

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 25452470) is 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is COc1cc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is MAVUCNBMGOEPMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-31-21-11-15-10-16(23(29)27-20(15)12-22(21)32-2)13-28(14-19-4-3-9-33-19)24(30)26-18-7-5-17(25)6-8-18/h5-8,10-12,19H,3-4,9,13-14H2,1-2H3,(H,26,30)(H,27,29)/t19-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 471.94 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 25452470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).