1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

C29H29N5O3 — CID 23145126

About 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 23145126) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 23145126
• Molecular Formula: C29H29N5O3
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.23
• IUPAC Name: 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C(=O)N2CCCC2)cc1
• InChI: InChI=1S/C29H29N5O3/c1-19(35)34-16-6-8-26(34)22-17-24-25(32-28(31-24)23-7-2-3-13-30-23)18-27(22)37-21-11-9-20(10-12-21)29(36)33-14-4-5-15-33/h2-3,7,9-13,17-18,26H,4-6,8,14-16H2,1H3,(H,31,32)
• InChIKey: AXHBJZJRWCHKNO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (CID 23145126) is 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C(=O)N2CCCC2)cc1.

What is the InChIKey of 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is AXHBJZJRWCHKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-19(35)34-16-6-8-26(34)22-17-24-25(32-28(31-24)23-7-2-3-13-30-23)18-27(22)37-21-11-9-20(10-12-21)29(36)33-14-4-5-15-33/h2-3,7,9-13,17-18,26H,4-6,8,14-16H2,1H3,(H,31,32).

What are the key properties of 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?

1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 495.58 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 23145126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).