(2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide

C26H33IN4O3 — CID 167512931

About (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide

(2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide (PubChem CID 167512931) has the molecular formula C26H33IN4O3 and a molecular weight of 576.48 g/mol. Its IUPAC name is (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide.

Molecular Properties

• Compound Name: (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide
• PubChem CID: 167512931
• Molecular Formula: C26H33IN4O3
• Molecular Weight: 576.48 g/mol
• Exact Mass: 576.16
• IUPAC Name: (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide
• SMILES: Cc1ccc(Cc2cc3c(nc2CO)C(C)(C)CN3C(=O)CN2C[C@@H](C)NC[C@@H]2C(=O)I)cc1
• InChI: InChI=1S/C26H33IN4O3/c1-16-5-7-18(8-6-16)9-19-10-21-24(29-20(19)14-32)26(3,4)15-31(21)23(33)13-30-12-17(2)28-11-22(30)25(27)34/h5-8,10,17,22,28,32H,9,11-15H2,1-4H3/t17-,22-/m1/s1
• InChIKey: AENBEUAAHYPSTF-VGOFRKELSA-N
• XLogP: 2.72
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide?

The IUPAC name of (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide (CID 167512931) is (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide.

What is the SMILES notation for (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide?

The canonical SMILES for (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide is Cc1ccc(Cc2cc3c(nc2CO)C(C)(C)CN3C(=O)CN2C[C@@H](C)NC[C@@H]2C(=O)I)cc1.

What is the InChIKey of (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide?

The InChIKey is AENBEUAAHYPSTF-VGOFRKELSA-N. The full InChI is InChI=1S/C26H33IN4O3/c1-16-5-7-18(8-6-16)9-19-10-21-24(29-20(19)14-32)26(3,4)15-31(21)23(33)13-30-12-17(2)28-11-22(30)25(27)34/h5-8,10,17,22,28,32H,9,11-15H2,1-4H3/t17-,22-/m1/s1.

What are the key properties of (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide?

(2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide has a molecular weight of 576.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-1-[2-[5-(hydroxymethyl)-3,3-dimethyl-6-[(4-methylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazine-2-carbonyl iodide is sourced from PubChem (CID 167512931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).