2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide

C26H27N5O3 — CID 140752312

About 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide

2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 140752312) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide
• PubChem CID: 140752312
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C4CC4C(N)=O)cc32)cc1
• InChI: InChI=1S/C26H27N5O3/c1-15-24(23(33)14-30-9-7-19(32)8-10-30)25-22(31(15)18-5-3-17(28-2)4-6-18)11-16(13-29-25)20-12-21(20)26(27)34/h3-6,11,13,19-21,32H,7-10,12,14H2,1H3,(H2,27,34)
• InChIKey: KOGWEGOIVXTEOG-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide (CID 140752312) is 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C4CC4C(N)=O)cc32)cc1.

What is the InChIKey of 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide?

The InChIKey is KOGWEGOIVXTEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-15-24(23(33)14-30-9-7-19(32)8-10-30)25-22(31(15)18-5-3-17(28-2)4-6-18)11-16(13-29-25)20-12-21(20)26(27)34/h3-6,11,13,19-21,32H,7-10,12,14H2,1H3,(H2,27,34).

What are the key properties of 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide?

2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140752312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).