5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

C23H27N3O4 — CID 18147715

About 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 18147715) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
• PubChem CID: 18147715
• Molecular Formula: C23H27N3O4
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.20
• IUPAC Name: 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
• SMILES: COc1ccc(C2CCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1OC
• InChI: InChI=1S/C23H27N3O4/c1-14-17(15(2)25-23(28)18(14)13-24)8-10-22(27)26-11-5-6-19(26)16-7-9-20(29-3)21(12-16)30-4/h7,9,12,19H,5-6,8,10-11H2,1-4H3,(H,25,28)
• InChIKey: YSKWDDUXVGOYHN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 95.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?

The IUPAC name of 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (CID 18147715) is 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.

What is the SMILES notation for 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?

The canonical SMILES for 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(C2CCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1OC.

What is the InChIKey of 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?

The InChIKey is YSKWDDUXVGOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-17(15(2)25-23(28)18(14)13-24)8-10-22(27)26-11-5-6-19(26)16-7-9-20(29-3)21(12-16)30-4/h7,9,12,19H,5-6,8,10-11H2,1-4H3,(H,25,28).

What are the key properties of 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?

5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 18147715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).