(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one

C27H24N6O2 — CID 144594791

About (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one (PubChem CID 144594791) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one
• PubChem CID: 144594791
• Molecular Formula: C27H24N6O2
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.20
• IUPAC Name: (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(-c2ccccc2)nc1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1
• InChI: InChI=1S/C27H24N6O2/c34-26(11-7-18-6-9-23(28-13-18)19-4-2-1-3-5-19)32-14-21-16-33(17-22(21)15-32)27(35)20-8-10-24-25(12-20)30-31-29-24/h1-13,21-22H,14-17H2,(H,29,30,31)/b11-7+
• InChIKey: JGJZGPPIWAOWEP-YRNVUSSQSA-N
• XLogP: 3.26
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one (CID 144594791) is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccccc2)nc1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1.

What is the InChIKey of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one?

The InChIKey is JGJZGPPIWAOWEP-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H24N6O2/c34-26(11-7-18-6-9-23(28-13-18)19-4-2-1-3-5-19)32-14-21-16-33(17-22(21)15-32)27(35)20-8-10-24-25(12-20)30-31-29-24/h1-13,21-22H,14-17H2,(H,29,30,31)/b11-7+.

What are the key properties of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one?

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one has a molecular weight of 464.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(6-phenyl-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 144594791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).