[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C27H33N7O4 — CID 126721511

About [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 126721511) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

• Compound Name: [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
• PubChem CID: 126721511
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
• SMILES: O=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1CC2=C(C1)CN(C(=O)N1CCc3n[nH]nc3C1)C2
• InChI: InChI=1S/C27H33N7O4/c35-26(19-9-23(18-1-2-18)28-25(10-19)38-16-17-4-7-37-8-5-17)33-11-20-13-34(14-21(20)12-33)27(36)32-6-3-22-24(15-32)30-31-29-22/h9-10,17-18H,1-8,11-16H2,(H,29,30,31)
• InChIKey: DJUJIWQDEIMWDU-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 116.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

The IUPAC name of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 126721511) is [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

What is the SMILES notation for [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

The canonical SMILES for [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is O=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1CC2=C(C1)CN(C(=O)N1CCc3n[nH]nc3C1)C2.

What is the InChIKey of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

The InChIKey is DJUJIWQDEIMWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4/c35-26(19-9-23(18-1-2-18)28-25(10-19)38-16-17-4-7-37-8-5-17)33-11-20-13-34(14-21(20)12-33)27(36)32-6-3-22-24(15-32)30-31-29-22/h9-10,17-18H,1-8,11-16H2,(H,29,30,31).

What are the key properties of [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?

[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 519.61 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 126721511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).