4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one

C23H23N5O2 — CID 135520151

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one (PubChem CID 135520151) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one
• PubChem CID: 135520151
• Molecular Formula: C23H23N5O2
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.19
• IUPAC Name: 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one
• SMILES: O=c1[nH]c2ccccc2c(NC2CN3CCC2CC3)c1-c1nc2ccc(O)cc2[nH]1
• InChI: InChI=1S/C23H23N5O2/c29-14-5-6-17-18(11-14)26-22(25-17)20-21(15-3-1-2-4-16(15)27-23(20)30)24-19-12-28-9-7-13(19)8-10-28/h1-6,11,13,19,29H,7-10,12H2,(H,25,26)(H2,24,27,30)
• InChIKey: HWRXWVUOPVHHLA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 97.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one (CID 135520151) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one.

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

The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one is O=c1[nH]c2ccccc2c(NC2CN3CCC2CC3)c1-c1nc2ccc(O)cc2[nH]1.

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

The InChIKey is HWRXWVUOPVHHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c29-14-5-6-17-18(11-14)26-22(25-17)20-21(15-3-1-2-4-16(15)27-23(20)30)24-19-12-28-9-7-13(19)8-10-28/h1-6,11,13,19,29H,7-10,12H2,(H,25,26)(H2,24,27,30).

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

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one has a molecular weight of 401.47 g/mol, XLogP of 3.28, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one is sourced from PubChem (CID 135520151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).