1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone

C30H29N5O — CID 66716195

IUPAC1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3ccc4nc[nH]c4c3)cc2c1Nc1cccc(CCN2CCCC2)c1
InChIInChI=1S/C30H29N5O/c1-20(36)26-18-31-27-9-7-22(23-8-10-28-29(17-23)33-19-32-28)16-25(27)30(26)34-24-6-4-5-21(15-24)11-14-35-12-2-3-13-35/h4-10,15-19H,2-3,11-14H2,1H3,(H,31,34)(H,32,33)
InChIKeyQJUNPUPLHMWELA-UHFFFAOYSA-N
MW475.60 g/mol
LogP6.36
Rot. Bonds7

About 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone

1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone (PubChem CID 66716195) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
PubChem CID66716195
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3ccc4nc[nH]c4c3)cc2c1Nc1cccc(CCN2CCCC2)c1
InChIInChI=1S/C30H29N5O/c1-20(36)26-18-31-27-9-7-22(23-8-10-28-29(17-23)33-19-32-28)16-25(27)30(26)34-24-6-4-5-21(15-24)11-14-35-12-2-3-13-35/h4-10,15-19H,2-3,11-14H2,1H3,(H,31,34)(H,32,33)
InChIKeyQJUNPUPLHMWELA-UHFFFAOYSA-N
XLogP6.36
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone (CID 66716195) is 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3ccc4nc[nH]c4c3)cc2c1Nc1cccc(CCN2CCCC2)c1.
What is the InChIKey of 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone?
The InChIKey is QJUNPUPLHMWELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-20(36)26-18-31-27-9-7-22(23-8-10-28-29(17-23)33-19-32-28)16-25(27)30(26)34-24-6-4-5-21(15-24)11-14-35-12-2-3-13-35/h4-10,15-19H,2-3,11-14H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone?
1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone has a molecular weight of 475.60 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66716195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).