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

C24H25N3O5 — CID 651194

IUPAC3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESO=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1
InChIInChI=1S/C24H25N3O5/c28-23-18(9-17-10-21-22(32-15-31-21)11-20(17)26-23)13-27(14-19-7-4-8-30-19)24(29)25-12-16-5-2-1-3-6-16/h1-3,5-6,9-11,19H,4,7-8,12-15H2,(H,25,29)(H,26,28)
InChIKeyMVZRNDNJEBFNFX-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.15
Rot. Bonds6

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

3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea (PubChem CID 651194) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea
PubChem CID651194
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESO=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1
InChIInChI=1S/C24H25N3O5/c28-23-18(9-17-10-21-22(32-15-31-21)11-20(17)26-23)13-27(14-19-7-4-8-30-19)24(29)25-12-16-5-2-1-3-6-16/h1-3,5-6,9-11,19H,4,7-8,12-15H2,(H,25,29)(H,26,28)
InChIKeyMVZRNDNJEBFNFX-UHFFFAOYSA-N
XLogP3.15
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea (CID 651194) is 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea is O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1.
What is the InChIKey of 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The InChIKey is MVZRNDNJEBFNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c28-23-18(9-17-10-21-22(32-15-31-21)11-20(17)26-23)13-27(14-19-7-4-8-30-19)24(29)25-12-16-5-2-1-3-6-16/h1-3,5-6,9-11,19H,4,7-8,12-15H2,(H,25,29)(H,26,28).
What are the key properties of 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea has a molecular weight of 435.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 651194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).