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

C25H21ClN4O4 — CID 1437541

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

3-(3-chlorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 1437541) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-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-(3-chlorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 1437541
• Molecular Formula: C25H21ClN4O4
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.13
• IUPAC Name: 3-(3-chlorophenyl)-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(Nc1cccc(Cl)c1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C25H21ClN4O4/c26-19-4-1-5-20(11-19)28-25(32)30(14-16-3-2-6-27-13-16)15-18-9-17-10-22-23(34-8-7-33-22)12-21(17)29-24(18)31/h1-6,9-13H,7-8,14-15H2,(H,28,32)(H,29,31)
• InChIKey: VSHCTOIZASUXPF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.92
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-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-(3-chlorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)urea (CID 1437541) is 3-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(Nc1cccc(Cl)c1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

What is the InChIKey of 3-(3-chlorophenyl)-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 VSHCTOIZASUXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c26-19-4-1-5-20(11-19)28-25(32)30(14-16-3-2-6-27-13-16)15-18-9-17-10-22-23(34-8-7-33-22)12-21(17)29-24(18)31/h1-6,9-13H,7-8,14-15H2,(H,28,32)(H,29,31).

What are the key properties of 3-(3-chlorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)urea?

3-(3-chlorophenyl)-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 476.92 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-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 1437541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).