1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid

C32H41N5O6 — CID 19601592

About 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid

1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid (PubChem CID 19601592) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid.

Molecular Properties

• Compound Name: 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid
• PubChem CID: 19601592
• Molecular Formula: C32H41N5O6
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid
• SMILES: CCOc1ccccc1NC(=O)Nc1ccc2[nH]cc(C3CCN(CC(C)(C)C)CC3)c2n1.O=C(O)C#CCCC(=O)O
• InChI: InChI=1S/C26H35N5O2.C6H6O4/c1-5-33-22-9-7-6-8-20(22)28-25(32)30-23-11-10-21-24(29-23)19(16-27-21)18-12-14-31(15-13-18)17-26(2,3)4;7-5(8)3-1-2-4-6(9)10/h6-11,16,18,27H,5,12-15,17H2,1-4H3,(H2,28,29,30,32);1,3H2,(H,7,8)(H,9,10)
• InChIKey: BJPFOFAGFAKAQI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 156.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid?

The IUPAC name of 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid (CID 19601592) is 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid.

What is the SMILES notation for 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid?

The canonical SMILES for 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid is CCOc1ccccc1NC(=O)Nc1ccc2[nH]cc(C3CCN(CC(C)(C)C)CC3)c2n1.O=C(O)C#CCCC(=O)O.

What is the InChIKey of 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid?

The InChIKey is BJPFOFAGFAKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.C6H6O4/c1-5-33-22-9-7-6-8-20(22)28-25(32)30-23-11-10-21-24(29-23)19(16-27-21)18-12-14-31(15-13-18)17-26(2,3)4;7-5(8)3-1-2-4-6(9)10/h6-11,16,18,27H,5,12-15,17H2,1-4H3,(H2,28,29,30,32);1,3H2,(H,7,8)(H,9,10).

What are the key properties of 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid?

1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid has a molecular weight of 591.71 g/mol, XLogP of 5.77, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid is sourced from PubChem (CID 19601592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).