1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

C28H25N3O6 — CID 648114

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C28H25N3O6/c1-17-2-5-21(6-3-17)29-28(33)31(14-18-4-7-23-24(10-18)37-16-36-23)15-20-11-19-12-25-26(35-9-8-34-25)13-22(19)30-27(20)32/h2-7,10-13H,8-9,14-16H2,1H3,(H,29,33)(H,30,32)
InChIKeyYDSACXQZQSDTAX-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.57
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (PubChem CID 648114) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
PubChem CID648114
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C28H25N3O6/c1-17-2-5-21(6-3-17)29-28(33)31(14-18-4-7-23-24(10-18)37-16-36-23)15-20-11-19-12-25-26(35-9-8-34-25)13-22(19)30-27(20)32/h2-7,10-13H,8-9,14-16H2,1H3,(H,29,33)(H,30,32)
InChIKeyYDSACXQZQSDTAX-UHFFFAOYSA-N
XLogP4.57
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (CID 648114) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The InChIKey is YDSACXQZQSDTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-17-2-5-21(6-3-17)29-28(33)31(14-18-4-7-23-24(10-18)37-16-36-23)15-20-11-19-12-25-26(35-9-8-34-25)13-22(19)30-27(20)32/h2-7,10-13H,8-9,14-16H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea has a molecular weight of 499.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is sourced from PubChem (CID 648114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).