[(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone

C28H36N6O4 — CID 118394288

About [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone

[(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone (PubChem CID 118394288) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
• PubChem CID: 118394288
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
• SMILES: O=C(c1cnc(OCC2CCOCC2)c(C2CC2)c1)N1C[C@@H]2CN(C(=O)C3CCc4n[nH]nc4C3)C[C@H]2C1
• InChI: InChI=1S/C28H36N6O4/c35-27(19-3-4-24-25(10-19)31-32-30-24)33-12-21-14-34(15-22(21)13-33)28(36)20-9-23(18-1-2-18)26(29-11-20)38-16-17-5-7-37-8-6-17/h9,11,17-19,21-22H,1-8,10,12-16H2,(H,30,31,32)/t19?,21-,22-/m0/s1
• InChIKey: SGVMFTNWXPQKEJ-GFUWAVFVSA-N
• XLogP: 2.22
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?

The IUPAC name of [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone (CID 118394288) is [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone.

What is the SMILES notation for [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?

The canonical SMILES for [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone is O=C(c1cnc(OCC2CCOCC2)c(C2CC2)c1)N1C[C@@H]2CN(C(=O)C3CCc4n[nH]nc4C3)C[C@H]2C1.

What is the InChIKey of [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?

The InChIKey is SGVMFTNWXPQKEJ-GFUWAVFVSA-N. The full InChI is InChI=1S/C28H36N6O4/c35-27(19-3-4-24-25(10-19)31-32-30-24)33-12-21-14-34(15-22(21)13-33)28(36)20-9-23(18-1-2-18)26(29-11-20)38-16-17-5-7-37-8-6-17/h9,11,17-19,21-22H,1-8,10,12-16H2,(H,30,31,32)/t19?,21-,22-/m0/s1.

What are the key properties of [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?

[(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone has a molecular weight of 520.63 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aS)-5-[5-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 118394288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).