methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C29H28N6O3 — CID 166055027

About methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 166055027) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• PubChem CID: 166055027
• Molecular Formula: C29H28N6O3
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.22
• IUPAC Name: methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• SMILES: COC(=O)C1C2CN(c3ccc(-n4nc(-c5cccc6nn(C)cc56)c5ccc(CO)c(C)c54)cn3)CC21
• InChI: InChI=1S/C29H28N6O3/c1-16-17(15-36)7-9-20-27(19-5-4-6-24-21(19)12-33(2)31-24)32-35(28(16)20)18-8-10-25(30-11-18)34-13-22-23(14-34)26(22)29(37)38-3/h4-12,22-23,26,36H,13-15H2,1-3H3
• InChIKey: QKUIGWHVUVAYJP-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The IUPAC name of methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 166055027) is methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

What is the SMILES notation for methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The canonical SMILES for methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1C2CN(c3ccc(-n4nc(-c5cccc6nn(C)cc56)c5ccc(CO)c(C)c54)cn3)CC21.

What is the InChIKey of methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The InChIKey is QKUIGWHVUVAYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-16-17(15-36)7-9-20-27(19-5-4-6-24-21(19)12-33(2)31-24)32-35(28(16)20)18-8-10-25(30-11-18)34-13-22-23(14-34)26(22)29(37)38-3/h4-12,22-23,26,36H,13-15H2,1-3H3.

What are the key properties of methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 166055027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).