morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone

C28H23N5O2 — CID 167112818

IUPACmorpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone
SMILESO=C(c1ccc(C2=CN3C(C#Cc4ccnc5[nH]ncc45)=CCC=C3C=C2)cc1)N1CCOCC1
InChIInChI=1S/C28H23N5O2/c34-28(32-14-16-35-17-15-32)22-6-4-20(5-7-22)23-9-11-25-3-1-2-24(33(25)19-23)10-8-21-12-13-29-27-26(21)18-30-31-27/h2-7,9,11-13,18-19H,1,14-17H2,(H,29,30,31)
InChIKeyBRTJPXCMLUJHNG-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.87
Rot. Bonds2

About morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone

morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone (PubChem CID 167112818) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone
PubChem CID167112818
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Namemorpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone
SMILESO=C(c1ccc(C2=CN3C(C#Cc4ccnc5[nH]ncc45)=CCC=C3C=C2)cc1)N1CCOCC1
InChIInChI=1S/C28H23N5O2/c34-28(32-14-16-35-17-15-32)22-6-4-20(5-7-22)23-9-11-25-3-1-2-24(33(25)19-23)10-8-21-12-13-29-27-26(21)18-30-31-27/h2-7,9,11-13,18-19H,1,14-17H2,(H,29,30,31)
InChIKeyBRTJPXCMLUJHNG-UHFFFAOYSA-N
XLogP3.87
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 118000324
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
[4-(6-chloro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-morpholin-4-ylmethanone
CID 25028462
2-[4-[2-[4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-1,6-naphthyridine-4-carbohydrazide
CID 90304471
[2-[4-(morpholine-4-carbonyl)-2-pyridinyl]-4-pyridinyl]-morpholin-4-ylmethanone
CID 171623322
morpholin-4-yl-[4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 118000365
morpholin-4-yl(pyridazin-4-yl)methanone
CID 115736040
morpholin-4-yl-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 32686320
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
CID 25341652
5-benzyl-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]benzonitrile
CID 158124876
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
[4-[[4-(4-chlorophenyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 75511167

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone?
The IUPAC name of morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone (CID 167112818) is morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone?
The canonical SMILES for morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone is O=C(c1ccc(C2=CN3C(C#Cc4ccnc5[nH]ncc45)=CCC=C3C=C2)cc1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone?
The InChIKey is BRTJPXCMLUJHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2/c34-28(32-14-16-35-17-15-32)22-6-4-20(5-7-22)23-9-11-25-3-1-2-24(33(25)19-23)10-8-21-12-13-29-27-26(21)18-30-31-27/h2-7,9,11-13,18-19H,1,14-17H2,(H,29,30,31).
What are the key properties of morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone?
morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone has a molecular weight of 461.53 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-[6-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]-8H-quinolizin-3-yl]phenyl]methanone is sourced from PubChem (CID 167112818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).