3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

C29H33N3O4 — CID 158690347

About 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 158690347) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 158690347
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: Cc1cc(C)c(CCC(=O)c2cc(-c3ccc(N4CCOCC4)nc3)c3c(c2C)C(C)CO3)c(=O)[nH]1
• InChI: InChI=1S/C29H33N3O4/c1-17-13-19(3)31-29(34)22(17)6-7-25(33)23-14-24(28-27(20(23)4)18(2)16-36-28)21-5-8-26(30-15-21)32-9-11-35-12-10-32/h5,8,13-15,18H,6-7,9-12,16H2,1-4H3,(H,31,34)
• InChIKey: IGGNJUOTVMJPDB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?

The IUPAC name of 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (CID 158690347) is 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?

The canonical SMILES for 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CCC(=O)c2cc(-c3ccc(N4CCOCC4)nc3)c3c(c2C)C(C)CO3)c(=O)[nH]1.

What is the InChIKey of 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?

The InChIKey is IGGNJUOTVMJPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-17-13-19(3)31-29(34)22(17)6-7-25(33)23-14-24(28-27(20(23)4)18(2)16-36-28)21-5-8-26(30-15-21)32-9-11-35-12-10-32/h5,8,13-15,18H,6-7,9-12,16H2,1-4H3,(H,31,34).

What are the key properties of 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?

3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 487.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3,4-dimethyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 158690347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).