8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C37H30N8 — CID 155609652

IUPAC8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC1=C(C)N(C2(c3ccc(C4(c5ccn[nH]5)c5cnccc5-c5ccncc54)cc3)c3cnccc3-c3ccncc32)CN1C
InChIInChI=1S/C37H30N8/c1-23-24(2)45(22-44(23)3)37(33-20-40-15-10-29(33)30-11-16-41-21-34(30)37)26-6-4-25(5-7-26)36(35-12-17-42-43-35)31-18-38-13-8-27(31)28-9-14-39-19-32(28)36/h4-21H,22H2,1-3H3,(H,42,43)
InChIKeyVYUJQWSGDZWIMA-UHFFFAOYSA-N
MW586.70 g/mol
LogP6.08
Rot. Bonds4

About 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155609652) has the molecular formula C37H30N8 and a molecular weight of 586.70 g/mol. Its IUPAC name is 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155609652
Molecular FormulaC37H30N8
Molecular Weight586.70 g/mol
Exact Mass586.26
IUPAC Name8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC1=C(C)N(C2(c3ccc(C4(c5ccn[nH]5)c5cnccc5-c5ccncc54)cc3)c3cnccc3-c3ccncc32)CN1C
InChIInChI=1S/C37H30N8/c1-23-24(2)45(22-44(23)3)37(33-20-40-15-10-29(33)30-11-16-41-21-34(30)37)26-6-4-25(5-7-26)36(35-12-17-42-43-35)31-18-38-13-8-27(31)28-9-14-39-19-32(28)36/h4-21H,22H2,1-3H3,(H,42,43)
InChIKeyVYUJQWSGDZWIMA-UHFFFAOYSA-N
XLogP6.08
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155609652) is 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC1=C(C)N(C2(c3ccc(C4(c5ccn[nH]5)c5cnccc5-c5ccncc54)cc3)c3cnccc3-c3ccncc32)CN1C.
What is the InChIKey of 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is VYUJQWSGDZWIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N8/c1-23-24(2)45(22-44(23)3)37(33-20-40-15-10-29(33)30-11-16-41-21-34(30)37)26-6-4-25(5-7-26)36(35-12-17-42-43-35)31-18-38-13-8-27(31)28-9-14-39-19-32(28)36/h4-21H,22H2,1-3H3,(H,42,43).
What are the key properties of 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 586.70 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-pyrazol-5-yl)-8-[4-[8-(3,4,5-trimethyl-2H-imidazol-1-yl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155609652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).