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

C23H23N5O2 — CID 135520151

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2c(NC2CN3CCC2CC3)c1-c1nc2ccc(O)cc2[nH]1
InChIInChI=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)
InChIKeyHWRXWVUOPVHHLA-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.28
Rot. Bonds3

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 Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one
PubChem CID135520151
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2c(NC2CN3CCC2CC3)c1-c1nc2ccc(O)cc2[nH]1
InChIInChI=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)
InChIKeyHWRXWVUOPVHHLA-UHFFFAOYSA-N
XLogP3.28
TPSA97.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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).