4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one

C27H25N5OS — CID 136599616

About 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one

4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one (PubChem CID 136599616) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one
• PubChem CID: 136599616
• Molecular Formula: C27H25N5OS
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.18
• IUPAC Name: 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one
• SMILES: O=c1[nH]c2ccc(-c3ccsc3)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C27H25N5OS/c33-27-24(26-29-21-3-1-2-4-22(21)30-26)25(28-23-14-32-10-7-16(23)8-11-32)19-13-17(5-6-20(19)31-27)18-9-12-34-15-18/h1-6,9,12-13,15-16,23H,7-8,10-11,14H2,(H,29,30)(H2,28,31,33)/t23-/m0/s1
• InChIKey: CHGXIYNOAPVFLL-QHCPKHFHSA-N
• XLogP: 5.31
• TPSA: 76.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one?

The IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one (CID 136599616) is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one.

What is the SMILES notation for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one?

The canonical SMILES for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one is O=c1[nH]c2ccc(-c3ccsc3)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.

What is the InChIKey of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one?

The InChIKey is CHGXIYNOAPVFLL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25N5OS/c33-27-24(26-29-21-3-1-2-4-22(21)30-26)25(28-23-14-32-10-7-16(23)8-11-32)19-13-17(5-6-20(19)31-27)18-9-12-34-15-18/h1-6,9,12-13,15-16,23H,7-8,10-11,14H2,(H,29,30)(H2,28,31,33)/t23-/m0/s1.

What are the key properties of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one?

4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one has a molecular weight of 467.60 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-thiophen-3-yl-1H-quinolin-2-one is sourced from PubChem (CID 136599616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).