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

C25H33N3O4 — CID 1138152

IUPAC1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESO=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1
InChIInChI=1S/C25H33N3O4/c29-24-18(13-17-14-22-23(15-21(17)27-24)32-12-11-31-22)16-28(20-9-5-2-6-10-20)25(30)26-19-7-3-1-4-8-19/h13-15,19-20H,1-12,16H2,(H,26,30)(H,27,29)
InChIKeyQCWVRGRJKZQXTP-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.48
Rot. Bonds4

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

1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (PubChem CID 1138152) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

Molecular Properties

Compound Name1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
PubChem CID1138152
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESO=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1
InChIInChI=1S/C25H33N3O4/c29-24-18(13-17-14-22-23(15-21(17)27-24)32-12-11-31-22)16-28(20-9-5-2-6-10-20)25(30)26-19-7-3-1-4-8-19/h13-15,19-20H,1-12,16H2,(H,26,30)(H,27,29)
InChIKeyQCWVRGRJKZQXTP-UHFFFAOYSA-N
XLogP4.48
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The IUPAC name of 1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (CID 1138152) is 1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.
What is the SMILES notation for 1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The canonical SMILES for 1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The InChIKey is QCWVRGRJKZQXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c29-24-18(13-17-14-22-23(15-21(17)27-24)32-12-11-31-22)16-28(20-9-5-2-6-10-20)25(30)26-19-7-3-1-4-8-19/h13-15,19-20H,1-12,16H2,(H,26,30)(H,27,29).
What are the key properties of 1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea has a molecular weight of 439.56 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is sourced from PubChem (CID 1138152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).