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

C24H31N3O5 — CID 649722

IUPAC3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESO=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1
InChIInChI=1S/C24H31N3O5/c28-23-17(11-16-12-21-22(13-20(16)26-23)32-10-9-31-21)14-27(15-19-7-4-8-30-19)24(29)25-18-5-2-1-3-6-18/h11-13,18-19H,1-10,14-15H2,(H,25,29)(H,26,28)
InChIKeySHWWEGNJMKPDCY-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.32
Rot. Bonds5

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

3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea (PubChem CID 649722) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea
PubChem CID649722
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESO=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1
InChIInChI=1S/C24H31N3O5/c28-23-17(11-16-12-21-22(13-20(16)26-23)32-10-9-31-21)14-27(15-19-7-4-8-30-19)24(29)25-18-5-2-1-3-6-18/h11-13,18-19H,1-10,14-15H2,(H,25,29)(H,26,28)
InChIKeySHWWEGNJMKPDCY-UHFFFAOYSA-N
XLogP3.32
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea (CID 649722) is 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea is O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1.
What is the InChIKey of 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The InChIKey is SHWWEGNJMKPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c28-23-17(11-16-12-21-22(13-20(16)26-23)32-10-9-31-21)14-27(15-19-7-4-8-30-19)24(29)25-18-5-2-1-3-6-18/h11-13,18-19H,1-10,14-15H2,(H,25,29)(H,26,28).
What are the key properties of 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea has a molecular weight of 441.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 649722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).