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

C25H28N4O4 — CID 1138135

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

3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 1138135) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 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-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 1138135
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)urea
• SMILES: O=C(NC1CCCCC1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C25H28N4O4/c30-24-19(11-18-12-22-23(13-21(18)28-24)33-10-9-32-22)16-29(15-17-5-4-8-26-14-17)25(31)27-20-6-2-1-3-7-20/h4-5,8,11-14,20H,1-3,6-7,9-10,15-16H2,(H,27,31)(H,28,30)
• InChIKey: GGAKHNNVWZEIIK-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(pyridin-3-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-(pyridin-3-ylmethyl)urea (CID 1138135) is 3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylmethyl)urea is O=C(NC1CCCCC1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

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-(pyridin-3-ylmethyl)urea?

The InChIKey is GGAKHNNVWZEIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-24-19(11-18-12-22-23(13-21(18)28-24)33-10-9-32-22)16-29(15-17-5-4-8-26-14-17)25(31)27-20-6-2-1-3-7-20/h4-5,8,11-14,20H,1-3,6-7,9-10,15-16H2,(H,27,31)(H,28,30).

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-(pyridin-3-ylmethyl)urea?

3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 448.52 g/mol, XLogP of 3.74, 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-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 1138135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).