2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile

C32H35N5O2 — CID 53390768

About 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile

2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile (PubChem CID 53390768) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile.

Molecular Properties

• Compound Name: 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile
• PubChem CID: 53390768
• Molecular Formula: C32H35N5O2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.28
• IUPAC Name: 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile
• SMILES: CCc1cc(-c2ccc3c(c2)CCC3N2CC3(CCN(C(=O)Cc4ccc(OC)cc4C#N)CC3)C2)ncn1
• InChI: InChI=1S/C32H35N5O2/c1-3-26-17-29(35-21-34-26)24-5-8-28-23(14-24)6-9-30(28)37-19-32(20-37)10-12-36(13-11-32)31(38)16-22-4-7-27(39-2)15-25(22)18-33/h4-5,7-8,14-15,17,21,30H,3,6,9-13,16,19-20H2,1-2H3
• InChIKey: CIZWZHFXKKURJQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 82.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile?

The IUPAC name of 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile (CID 53390768) is 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile.

What is the SMILES notation for 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile?

The canonical SMILES for 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile is CCc1cc(-c2ccc3c(c2)CCC3N2CC3(CCN(C(=O)Cc4ccc(OC)cc4C#N)CC3)C2)ncn1.

What is the InChIKey of 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile?

The InChIKey is CIZWZHFXKKURJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-3-26-17-29(35-21-34-26)24-5-8-28-23(14-24)6-9-30(28)37-19-32(20-37)10-12-36(13-11-32)31(38)16-22-4-7-27(39-2)15-25(22)18-33/h4-5,7-8,14-15,17,21,30H,3,6,9-13,16,19-20H2,1-2H3.

What are the key properties of 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile?

2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile has a molecular weight of 521.67 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[5-(6-ethylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]-5-methoxybenzonitrile is sourced from PubChem (CID 53390768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).