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

C27H30N6O4 — CID 118394175

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

[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone (PubChem CID 118394175) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is [(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
• PubChem CID: 118394175
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: [(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
• SMILES: O=C(c1cnc(OC2CCCOC2)c(C2CC2)c1)N1C[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
• InChI: InChI=1S/C27H30N6O4/c34-26(17-5-6-23-24(9-17)30-31-29-23)32-11-19-13-33(14-20(19)12-32)27(35)18-8-22(16-3-4-16)25(28-10-18)37-21-2-1-7-36-15-21/h5-6,8-10,16,19-21H,1-4,7,11-15H2,(H,29,30,31)/t19-,20-,21?/m1/s1
• InChIKey: ARQFMUDCCMYBGH-OSBQEZSISA-N
• XLogP: 2.63
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone (CID 118394175) is [(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone.

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

The canonical SMILES for [(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone is O=C(c1cnc(OC2CCCOC2)c(C2CC2)c1)N1C[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1.

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

The InChIKey is ARQFMUDCCMYBGH-OSBQEZSISA-N. The full InChI is InChI=1S/C27H30N6O4/c34-26(17-5-6-23-24(9-17)30-31-29-23)32-11-19-13-33(14-20(19)12-32)27(35)18-8-22(16-3-4-16)25(28-10-18)37-21-2-1-7-36-15-21/h5-6,8-10,16,19-21H,1-4,7,11-15H2,(H,29,30,31)/t19-,20-,21?/m1/s1.

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

[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone has a molecular weight of 502.58 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-3-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 118394175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).