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

C29H29N5O3 — CID 23145126

IUPAC1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=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)
InChIKeyAXHBJZJRWCHKNO-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.34
Rot. Bonds5

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 Name1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID23145126
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=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)
InChIKeyAXHBJZJRWCHKNO-UHFFFAOYSA-N
XLogP5.34
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).