11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H25N3O5 — CID 102564999

About 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 102564999) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 102564999
• Molecular Formula: C24H25N3O5
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.18
• IUPAC Name: 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C1CC(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)CN1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N3O5/c28-22-3-1-2-19-17-6-16(11-27(19)22)10-26(12-17)24(30)18-8-23(29)25(13-18)9-15-4-5-20-21(7-15)32-14-31-20/h1-5,7,16-18H,6,8-14H2
• InChIKey: PYNPAQTUPDNUCS-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 81.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 102564999) is 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C1CC(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)CN1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is PYNPAQTUPDNUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c28-22-3-1-2-19-17-6-16(11-27(19)22)10-26(12-17)24(30)18-8-23(29)25(13-18)9-15-4-5-20-21(7-15)32-14-31-20/h1-5,7,16-18H,6,8-14H2.

What are the key properties of 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 435.48 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 102564999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).