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

C21H21N3O6 — CID 3194970

IUPAC1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCOc1ccccc1NC(=O)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C21H21N3O6/c1-28-17-5-3-2-4-15(17)23-21(27)24(6-7-25)11-14-8-13-9-18-19(30-12-29-18)10-16(13)22-20(14)26/h2-5,8-10,25H,6-7,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyIXMGUMCHOUXLQL-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.29
Rot. Bonds6

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

1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (PubChem CID 3194970) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
PubChem CID3194970
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
SMILESCOc1ccccc1NC(=O)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C21H21N3O6/c1-28-17-5-3-2-4-15(17)23-21(27)24(6-7-25)11-14-8-13-9-18-19(30-12-29-18)10-16(13)22-20(14)26/h2-5,8-10,25H,6-7,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyIXMGUMCHOUXLQL-UHFFFAOYSA-N
XLogP2.29
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(diethylamino)ethyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3194987
1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3195037
3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 1437534
1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175940
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 3194838
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea
CID 1437316
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449352
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3194715
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194886
methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate
CID 1146368
1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea
CID 3194971
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3829015

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (CID 3194970) is 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is COc1ccccc1NC(=O)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
The InChIKey is IXMGUMCHOUXLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-17-5-3-2-4-15(17)23-21(27)24(6-7-25)11-14-8-13-9-18-19(30-12-29-18)10-16(13)22-20(14)26/h2-5,8-10,25H,6-7,11-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?
1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea has a molecular weight of 411.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is sourced from PubChem (CID 3194970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).