1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C23H25N5O3 — CID 123412262

About 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 123412262) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 123412262
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• SMILES: CN1CCC(O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CC3(C)CC3C4)c2)CC1=O
• InChI: InChI=1S/C23H25N5O3/c1-22-11-15(22)10-16-17(12-22)28(26-20(16)21(24)30)18-9-14(4-7-25-18)3-5-23(31)6-8-27(2)19(29)13-23/h4,7,9,15,31H,6,8,10-13H2,1-2H3,(H2,24,30)
• InChIKey: YZKXEYKHXRVQBI-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The IUPAC name of 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 123412262) is 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

What is the SMILES notation for 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The canonical SMILES for 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is CN1CCC(O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CC3(C)CC3C4)c2)CC1=O.

What is the InChIKey of 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The InChIKey is YZKXEYKHXRVQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-22-11-15(22)10-16-17(12-22)28(26-20(16)21(24)30)18-9-14(4-7-25-18)3-5-23(31)6-8-27(2)19(29)13-23/h4,7,9,15,31H,6,8,10-13H2,1-2H3,(H2,24,30).

What are the key properties of 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 123412262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).