4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane

C₂₉H₄₁N₇O — CID 157026938

About 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane

4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane (PubChem CID 157026938) has the molecular formula C₂₉H₄₁N₇O and a molecular weight of 503.70 g/mol. Its IUPAC name is 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane.

Molecular Properties

• Compound Name: 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane
• PubChem CID: 157026938
• Molecular Formula: C₂₉H₄₁N₇O
• Molecular Weight: 503.70 g/mol
• Exact Mass: 503.34
• IUPAC Name: 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane
• SMILES: CC.CC.CC[C@H](N)c1nc(C2(C)CC2)cc2c1CN(c1cccc(-c3nncn3C3CCC3)n1)C2=O
• InChI: InChI=1S/C25H29N7O.2C2H6/c1-3-18(26)22-17-13-31(24(33)16(17)12-20(29-22)25(2)10-11-25)21-9-5-8-19(28-21)23-30-27-14-32(23)15-6-4-7-15;2*1-2/h5,8-9,12,14-15,18H,3-4,6-7,10-11,13,26H2,1-2H3;2*1-2H3/t18-;;/m0../s1
• InChIKey: YEZJOWIYWDQZIB-NTEVMMBTSA-N
• XLogP: 6.13
• TPSA: 102.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane?

The IUPAC name of 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane (CID 157026938) is 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane.

What is the SMILES notation for 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane?

The canonical SMILES for 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane is CC.CC.CC[C@H](N)c1nc(C2(C)CC2)cc2c1CN(c1cccc(-c3nncn3C3CCC3)n1)C2=O.

What is the InChIKey of 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane?

The InChIKey is YEZJOWIYWDQZIB-NTEVMMBTSA-N. The full InChI is InChI=1S/C25H29N7O.2C2H6/c1-3-18(26)22-17-13-31(24(33)16(17)12-20(29-22)25(2)10-11-25)21-9-5-8-19(28-21)23-30-27-14-32(23)15-6-4-7-15;2*1-2/h5,8-9,12,14-15,18H,3-4,6-7,10-11,13,26H2,1-2H3;2*1-2H3/t18-;;/m0../s1.

What are the key properties of 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane?

4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane has a molecular weight of 503.70 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane is sourced from PubChem (CID 157026938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157026938 — identifiers, structure, computed properties (public domain)

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