3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

C23H22ClN3O5 — CID 25453828

IUPAC3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1
InChIInChI=1S/C23H22ClN3O5/c24-16-3-5-17(6-4-16)25-23(29)27(12-18-2-1-7-30-18)11-15-8-14-9-20-21(32-13-31-20)10-19(14)26-22(15)28/h3-6,8-10,18H,1-2,7,11-13H2,(H,25,29)(H,26,28)/t18-/m1/s1
InChIKeyGLEIYSWHCBMTKB-GOSISDBHSA-N
MW455.90 g/mol
LogP4.12
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 25453828) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID25453828
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1
InChIInChI=1S/C23H22ClN3O5/c24-16-3-5-17(6-4-16)25-23(29)27(12-18-2-1-7-30-18)11-15-8-14-9-20-21(32-13-31-20)10-19(14)26-22(15)28/h3-6,8-10,18H,1-2,7,11-13H2,(H,25,29)(H,26,28)/t18-/m1/s1
InChIKeyGLEIYSWHCBMTKB-GOSISDBHSA-N
XLogP4.12
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3768716
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-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3175761
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
3-(4-chlorophenyl)-1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 1437412
3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146164
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
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
3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 3194807
3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1375324

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 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) is 3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is O=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is GLEIYSWHCBMTKB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c24-16-3-5-17(6-4-16)25-23(29)27(12-18-2-1-7-30-18)11-15-8-14-9-20-21(32-13-31-20)10-19(14)26-22(15)28/h3-6,8-10,18H,1-2,7,11-13H2,(H,25,29)(H,26,28)/t18-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
3-(4-chlorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 455.90 g/mol, XLogP of 4.12, 5 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-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 25453828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).