3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile

C43H36N6O — CID 23537364

IUPAC3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncnc(N3CCC(Oc4cccc(C#N)c4)CC3)c2c1
InChIInChI=1S/C43H36N6O/c1-31-40(29-49(47-31)43(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36)33-20-21-41-39(27-33)42(46-30-45-41)48-24-22-37(23-25-48)50-38-19-11-12-32(26-38)28-44/h2-21,26-27,29-30,37H,22-25H2,1H3
InChIKeyYTTRSRDYVCWJRA-UHFFFAOYSA-N
MW652.80 g/mol
LogP8.56
Rot. Bonds8

About 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile

3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile (PubChem CID 23537364) has the molecular formula C43H36N6O and a molecular weight of 652.80 g/mol. Its IUPAC name is 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile
PubChem CID23537364
Molecular FormulaC43H36N6O
Molecular Weight652.80 g/mol
Exact Mass652.30
IUPAC Name3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncnc(N3CCC(Oc4cccc(C#N)c4)CC3)c2c1
InChIInChI=1S/C43H36N6O/c1-31-40(29-49(47-31)43(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36)33-20-21-41-39(27-33)42(46-30-45-41)48-24-22-37(23-25-48)50-38-19-11-12-32(26-38)28-44/h2-21,26-27,29-30,37H,22-25H2,1H3
InChIKeyYTTRSRDYVCWJRA-UHFFFAOYSA-N
XLogP8.56
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile (CID 23537364) is 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile is Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncnc(N3CCC(Oc4cccc(C#N)c4)CC3)c2c1.
What is the InChIKey of 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is YTTRSRDYVCWJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N6O/c1-31-40(29-49(47-31)43(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36)33-20-21-41-39(27-33)42(46-30-45-41)48-24-22-37(23-25-48)50-38-19-11-12-32(26-38)28-44/h2-21,26-27,29-30,37H,22-25H2,1H3.
What are the key properties of 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile?
3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 652.80 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(3-methyl-1-tritylpyrazol-4-yl)quinazolin-4-yl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 23537364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).