6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C25H19N3O4 — CID 175640735

About 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 175640735) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 175640735
• Molecular Formula: C25H19N3O4
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.14
• IUPAC Name: 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc3cc(-c4ccc5c(c4)OCO5)ccc3c1)C2
• InChI: InChI=1S/C25H19N3O4/c1-14-26-21-12-28(11-20(21)24(29)27-14)25(30)19-5-4-15-8-16(2-3-17(15)9-19)18-6-7-22-23(10-18)32-13-31-22/h2-10H,11-13H2,1H3,(H,26,27,29)
• InChIKey: HMFPPFRSWFMOQG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 175640735) is 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc3cc(-c4ccc5c(c4)OCO5)ccc3c1)C2.

What is the InChIKey of 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?

The InChIKey is HMFPPFRSWFMOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c1-14-26-21-12-28(11-20(21)24(29)27-14)25(30)19-5-4-15-8-16(2-3-17(15)9-19)18-6-7-22-23(10-18)32-13-31-22/h2-10H,11-13H2,1H3,(H,26,27,29).

What are the key properties of 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?

6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 425.44 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175640735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).