(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

C32H35N5O3 — CID 146274754

About (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (PubChem CID 146274754) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

Molecular Properties

• Compound Name: (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
• PubChem CID: 146274754
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
• SMILES: COc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC6(CC(O)C6)C5)cc4)c3c2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C32H35N5O3/c1-35-9-11-36(12-10-35)28-8-7-23(14-29(28)40-2)24-13-26-27(18-34-30(26)33-17-24)21-3-5-22(6-4-21)31(39)37-19-32(20-37)15-25(38)16-32/h3-8,13-14,17-18,25,38H,9-12,15-16,19-20H2,1-2H3,(H,33,34)
• InChIKey: UGPIRSXCOHJTAL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 84.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The IUPAC name of (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (CID 146274754) is (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

What is the SMILES notation for (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The canonical SMILES for (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is COc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC6(CC(O)C6)C5)cc4)c3c2)ccc1N1CCN(C)CC1.

What is the InChIKey of (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The InChIKey is UGPIRSXCOHJTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-35-9-11-36(12-10-35)28-8-7-23(14-29(28)40-2)24-13-26-27(18-34-30(26)33-17-24)21-3-5-22(6-4-21)31(39)37-19-32(20-37)15-25(38)16-32/h3-8,13-14,17-18,25,38H,9-12,15-16,19-20H2,1-2H3,(H,33,34).

What are the key properties of (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone has a molecular weight of 537.66 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is sourced from PubChem (CID 146274754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).