6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C27H34N4O2S — CID 86282848

About 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86282848) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 86282848
• Molecular Formula: C27H34N4O2S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.24
• IUPAC Name: 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CN1CCCN(c2nc(SCCc3ccc4c(c3)CCO4)c(C#N)c3c2COC(C)(C)C3)CC1
• InChI: InChI=1S/C27H34N4O2S/c1-27(2)16-21-22(17-28)26(34-14-8-19-5-6-24-20(15-19)7-13-32-24)29-25(23(21)18-33-27)31-10-4-9-30(3)11-12-31/h5-6,15H,4,7-14,16,18H2,1-3H3
• InChIKey: VBSSRAIGWFZMGX-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 61.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86282848) is 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CN1CCCN(c2nc(SCCc3ccc4c(c3)CCO4)c(C#N)c3c2COC(C)(C)C3)CC1.

What is the InChIKey of 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is VBSSRAIGWFZMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-27(2)16-21-22(17-28)26(34-14-8-19-5-6-24-20(15-19)7-13-32-24)29-25(23(21)18-33-27)31-10-4-9-30(3)11-12-31/h5-6,15H,4,7-14,16,18H2,1-3H3.

What are the key properties of 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 478.66 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]-3,3-dimethyl-8-(4-methyl-1,4-diazepan-1-yl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86282848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).