[(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone

C25H21N5O3 — CID 118556013

About [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone

[(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone (PubChem CID 118556013) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
• PubChem CID: 118556013
• Molecular Formula: C25H21N5O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.16
• IUPAC Name: [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
• SMILES: COc1cc(C(=O)N2C=C3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@@H]3C2)cc2ccccc12
• InChI: InChI=1S/C25H21N5O3/c1-33-23-10-17(8-15-4-2-3-5-20(15)23)25(32)30-13-18-11-29(12-19(18)14-30)24(31)16-6-7-21-22(9-16)27-28-26-21/h2-10,13,19H,11-12,14H2,1H3,(H,26,27,28)/t19-/m1/s1
• InChIKey: AZVHRKQJSPDFNS-LJQANCHMSA-N
• XLogP: 3.23
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?

The IUPAC name of [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone (CID 118556013) is [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone.

What is the SMILES notation for [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?

The canonical SMILES for [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone is COc1cc(C(=O)N2C=C3CN(C(=O)c4ccc5n[nH]nc5c4)C[C@@H]3C2)cc2ccccc12.

What is the InChIKey of [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?

The InChIKey is AZVHRKQJSPDFNS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-33-23-10-17(8-15-4-2-3-5-20(15)23)25(32)30-13-18-11-29(12-19(18)14-30)24(31)16-6-7-21-22(9-16)27-28-26-21/h2-10,13,19H,11-12,14H2,1H3,(H,26,27,28)/t19-/m1/s1.

What are the key properties of [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?

[(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone has a molecular weight of 439.48 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 118556013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).