2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile

C28H27N5O2 — CID 10344427

About 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile

2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile (PubChem CID 10344427) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile
• PubChem CID: 10344427
• Molecular Formula: C28H27N5O2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.22
• IUPAC Name: 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile
• SMILES: Cc1ccc2c3c(ccc2n1)OCC(CN1CCCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
• InChI: InChI=1S/C28H27N5O2/c1-19-3-6-23-25(30-19)8-9-26-28(23)35-22(18-34-26)17-32-11-2-12-33(14-13-32)27-10-5-21-15-20(16-29)4-7-24(21)31-27/h3-10,15,22H,2,11-14,17-18H2,1H3
• InChIKey: DMSWKGQIPVEMFF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 74.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile?

The IUPAC name of 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile (CID 10344427) is 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile.

What is the SMILES notation for 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile?

The canonical SMILES for 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile is Cc1ccc2c3c(ccc2n1)OCC(CN1CCCN(c2ccc4cc(C#N)ccc4n2)CC1)O3.

What is the InChIKey of 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile?

The InChIKey is DMSWKGQIPVEMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-19-3-6-23-25(30-19)8-9-26-28(23)35-22(18-34-26)17-32-11-2-12-33(14-13-32)27-10-5-21-15-20(16-29)4-7-24(21)31-27/h3-10,15,22H,2,11-14,17-18H2,1H3.

What are the key properties of 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile?

2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile has a molecular weight of 465.56 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile is sourced from PubChem (CID 10344427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).