Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid

C₂₃H₂₈BN₅O₂ — CID 140763721

About Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid

Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid (PubChem CID 140763721) has the molecular formula C₂₃H₂₈BN₅O₂ and a molecular weight of 417.32 g/mol. Its IUPAC name is methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

Molecular Properties

• Compound Name: Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid
• PubChem CID: 140763721
• Molecular Formula: C₂₃H₂₈BN₅O₂
• Molecular Weight: 417.32 g/mol
• Exact Mass: 417.23
• IUPAC Name: methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid
• SMILES: CB(O)N1CC=C(c2ccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)cn2)CC1
• InChI: InChI=1S/C23H28BN5O2/c1-24(30)29-8-5-17(6-9-29)21-3-2-18(15-26-21)23-20-14-19(27-22(20)4-7-25-23)16-28-10-12-31-13-11-28/h2-5,7,14-15,27,30H,6,8-13,16H2,1H3
• InChIKey: XJIHIGOPCRXJNN-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 77.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.32
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The IUPAC name of Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid (CID 140763721) is methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

What is the SMILES notation for Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The canonical SMILES for Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid is CB(O)N1CC=C(c2ccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)cn2)CC1.

What is the InChIKey of Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The InChIKey is XJIHIGOPCRXJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BN5O2/c1-24(30)29-8-5-17(6-9-29)21-3-2-18(15-26-21)23-20-14-19(27-22(20)4-7-25-23)16-28-10-12-31-13-11-28/h2-5,7,14-15,27,30H,6,8-13,16H2,1H3.

What are the key properties of Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid has a molecular weight of 417.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid is sourced from PubChem (CID 140763721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140763721 — identifiers, structure, computed properties (public domain)

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