(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

C31H35N5O3 — CID 146274834

About (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (PubChem CID 146274834) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

Molecular Properties

• Compound Name: (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
• PubChem CID: 146274834
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c3c2)cc(C)c1N1CCN(CCO)CC1
• InChI: InChI=1S/C31H35N5O3/c1-20-13-24(14-21(2)29(20)35-9-7-34(8-10-35)11-12-37)25-15-27-28(17-33-30(27)32-16-25)22-3-5-23(6-4-22)31(39)36-18-26(38)19-36/h3-6,13-17,26,37-38H,7-12,18-19H2,1-2H3,(H,32,33)
• InChIKey: MVIADFSHLNHNKL-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 95.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (CID 146274834) is (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The canonical SMILES for (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c3c2)cc(C)c1N1CCN(CCO)CC1.

What is the InChIKey of (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The InChIKey is MVIADFSHLNHNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-20-13-24(14-21(2)29(20)35-9-7-34(8-10-35)11-12-37)25-15-27-28(17-33-30(27)32-16-25)22-3-5-23(6-4-22)31(39)36-18-26(38)19-36/h3-6,13-17,26,37-38H,7-12,18-19H2,1-2H3,(H,32,33).

What are the key properties of (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone has a molecular weight of 525.65 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is sourced from PubChem (CID 146274834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).