4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

C22H25N3O4 — CID 113184018

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (PubChem CID 113184018) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• PubChem CID: 113184018
• Molecular Formula: C22H25N3O4
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.18
• IUPAC Name: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• SMILES: COc1cc2c(cc1OC)CN(C(=O)C1CC(=O)N(Cc3cccnc3)C1)CC2
• InChI: InChI=1S/C22H25N3O4/c1-28-19-8-16-5-7-24(13-17(16)9-20(19)29-2)22(27)18-10-21(26)25(14-18)12-15-4-3-6-23-11-15/h3-4,6,8-9,11,18H,5,7,10,12-14H2,1-2H3
• InChIKey: GVCONZHZKZVXBP-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?

The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (CID 113184018) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?

The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is COc1cc2c(cc1OC)CN(C(=O)C1CC(=O)N(Cc3cccnc3)C1)CC2.

What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?

The InChIKey is GVCONZHZKZVXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-19-8-16-5-7-24(13-17(16)9-20(19)29-2)22(27)18-10-21(26)25(14-18)12-15-4-3-6-23-11-15/h3-4,6,8-9,11,18H,5,7,10,12-14H2,1-2H3.

What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 395.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 113184018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).