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

C27H37N7O4 — CID 144930331

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

[(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (PubChem CID 144930331) has the molecular formula C27H37N7O4 and a molecular weight of 523.64 g/mol. Its IUPAC name is [(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
• PubChem CID: 144930331
• Molecular Formula: C27H37N7O4
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.29
• IUPAC Name: [(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
• SMILES: CN(C)c1cc(C(=O)N2CC3CN(C(=O)[C@@H]4CCc5n[nH]nc5C4)C[C@H]3C2)cc(OCC2CCOCC2)n1
• InChI: InChI=1S/C27H37N7O4/c1-32(2)24-10-19(11-25(28-24)38-16-17-5-7-37-8-6-17)27(36)34-14-20-12-33(13-21(20)15-34)26(35)18-3-4-22-23(9-18)30-31-29-22/h10-11,17-18,20-21H,3-9,12-16H2,1-2H3,(H,29,30,31)/t18-,20+,21?/m1/s1
• InChIKey: OPTARTWTKNYZKR-LGWYJFNUSA-N
• XLogP: 1.41
• TPSA: 116.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (CID 144930331) is [(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.

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

The canonical SMILES for [(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is CN(C)c1cc(C(=O)N2CC3CN(C(=O)[C@@H]4CCc5n[nH]nc5C4)C[C@H]3C2)cc(OCC2CCOCC2)n1.

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

The InChIKey is OPTARTWTKNYZKR-LGWYJFNUSA-N. The full InChI is InChI=1S/C27H37N7O4/c1-32(2)24-10-19(11-25(28-24)38-16-17-5-7-37-8-6-17)27(36)34-14-20-12-33(13-21(20)15-34)26(35)18-3-4-22-23(9-18)30-31-29-22/h10-11,17-18,20-21H,3-9,12-16H2,1-2H3,(H,29,30,31)/t18-,20+,21?/m1/s1.

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

[(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone has a molecular weight of 523.64 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is sourced from PubChem (CID 144930331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).