4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol

C37H27N7O2 — CID 157243349

IUPAC4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3)c3ccccc3c12.Cc1[nH]nc2nc(-c3ccc(O)cc3)c3cnc4ccccc4c3c12
InChIInChI=1S/C20H14N4O.C17H13N3O/c1-11-17-18-14-4-2-3-5-16(14)21-10-15(18)19(22-20(17)24-23-11)12-6-8-13(25)9-7-12;1-10-15-13-4-2-3-5-14(13)16(18-17(15)20-19-10)11-6-8-12(21)9-7-11/h2-10,25H,1H3,(H,22,23,24);2-9,21H,1H3,(H,18,19,20)
InChIKeyAVLUGYHSBIQTST-UHFFFAOYSA-N
MW601.67 g/mol
LogP8.13
Rot. Bonds2

About 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol

4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol (PubChem CID 157243349) has the molecular formula C37H27N7O2 and a molecular weight of 601.67 g/mol. Its IUPAC name is 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol.

Molecular Properties

Compound Name4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol
PubChem CID157243349
Molecular FormulaC37H27N7O2
Molecular Weight601.67 g/mol
Exact Mass601.22
IUPAC Name4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3)c3ccccc3c12.Cc1[nH]nc2nc(-c3ccc(O)cc3)c3cnc4ccccc4c3c12
InChIInChI=1S/C20H14N4O.C17H13N3O/c1-11-17-18-14-4-2-3-5-16(14)21-10-15(18)19(22-20(17)24-23-11)12-6-8-13(25)9-7-12;1-10-15-13-4-2-3-5-14(13)16(18-17(15)20-19-10)11-6-8-12(21)9-7-11/h2-10,25H,1H3,(H,22,23,24);2-9,21H,1H3,(H,18,19,20)
InChIKeyAVLUGYHSBIQTST-UHFFFAOYSA-N
XLogP8.13
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol with MolForge

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Related Compounds

3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880076
4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
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CID 164628142
4-[3-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
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CID 155525009
4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
CID 155528651
2-fluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
CID 155566881
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CID 45279222
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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol?
The IUPAC name of 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol (CID 157243349) is 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol.
What is the SMILES notation for 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol?
The canonical SMILES for 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol is Cc1[nH]nc2nc(-c3ccc(O)cc3)c3ccccc3c12.Cc1[nH]nc2nc(-c3ccc(O)cc3)c3cnc4ccccc4c3c12.
What is the InChIKey of 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol?
The InChIKey is AVLUGYHSBIQTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O.C17H13N3O/c1-11-17-18-14-4-2-3-5-16(14)21-10-15(18)19(22-20(17)24-23-11)12-6-8-13(25)9-7-12;1-10-15-13-4-2-3-5-14(13)16(18-17(15)20-19-10)11-6-8-12(21)9-7-11/h2-10,25H,1H3,(H,22,23,24);2-9,21H,1H3,(H,18,19,20).
What are the key properties of 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol?
4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol has a molecular weight of 601.67 g/mol, XLogP of 8.13, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol;4-(16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13,16-octaen-11-yl)phenol is sourced from PubChem (CID 157243349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).