[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride

C27H30Cl2N4O3 — CID 66922295

About [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride

[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride (PubChem CID 66922295) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 66922295
• Molecular Formula: C27H30Cl2N4O3
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.17
• IUPAC Name: [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride
• SMILES: Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2ncc(O)cc2n1-c1ccccc1.Cl.Cl
• InChI: InChI=1S/C27H28N4O3.2ClH/c1-17-8-7-9-18(2)25(17)34-27-23(26(33)30-13-12-28-19(3)16-30)24-22(14-21(32)15-29-24)31(27)20-10-5-4-6-11-20;;/h4-11,14-15,19,28,32H,12-13,16H2,1-3H3;2*1H/t19-;;/m0../s1
• InChIKey: AJVDYVBYZNQACR-TXEPZDRESA-N
• XLogP: 5.42
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride (CID 66922295) is [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride?

The canonical SMILES for [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride is Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2ncc(O)cc2n1-c1ccccc1.Cl.Cl.

What is the InChIKey of [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride?

The InChIKey is AJVDYVBYZNQACR-TXEPZDRESA-N. The full InChI is InChI=1S/C27H28N4O3.2ClH/c1-17-8-7-9-18(2)25(17)34-27-23(26(33)30-13-12-28-19(3)16-30)24-22(14-21(32)15-29-24)31(27)20-10-5-4-6-11-20;;/h4-11,14-15,19,28,32H,12-13,16H2,1-3H3;2*1H/t19-;;/m0../s1.

What are the key properties of [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride?

[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride has a molecular weight of 529.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 66922295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).