6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline

C42H37N5O — CID 22032446

IUPAC6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(N3CCC(Oc4ccccn4)CC3)c2c1
InChIInChI=1S/C42H37N5O/c1-31-38(30-47(45-31)42(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35)32-20-21-39-37(29-32)40(22-26-43-39)46-27-23-36(24-28-46)48-41-19-11-12-25-44-41/h2-22,25-26,29-30,36H,23-24,27-28H2,1H3
InChIKeyRUJRUXLNPKPDDA-UHFFFAOYSA-N
MW627.79 g/mol
LogP8.69
Rot. Bonds8

About 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline

6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline (PubChem CID 22032446) has the molecular formula C42H37N5O and a molecular weight of 627.79 g/mol. Its IUPAC name is 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline.

Molecular Properties

Compound Name6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline
PubChem CID22032446
Molecular FormulaC42H37N5O
Molecular Weight627.79 g/mol
Exact Mass627.30
IUPAC Name6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(N3CCC(Oc4ccccn4)CC3)c2c1
InChIInChI=1S/C42H37N5O/c1-31-38(30-47(45-31)42(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35)32-20-21-39-37(29-32)40(22-26-43-39)46-27-23-36(24-28-46)48-41-19-11-12-25-44-41/h2-22,25-26,29-30,36H,23-24,27-28H2,1H3
InChIKeyRUJRUXLNPKPDDA-UHFFFAOYSA-N
XLogP8.69
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline?
The IUPAC name of 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline (CID 22032446) is 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline.
What is the SMILES notation for 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline?
The canonical SMILES for 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline is Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(N3CCC(Oc4ccccn4)CC3)c2c1.
What is the InChIKey of 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline?
The InChIKey is RUJRUXLNPKPDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N5O/c1-31-38(30-47(45-31)42(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35)32-20-21-39-37(29-32)40(22-26-43-39)46-27-23-36(24-28-46)48-41-19-11-12-25-44-41/h2-22,25-26,29-30,36H,23-24,27-28H2,1H3.
What are the key properties of 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline?
6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline has a molecular weight of 627.79 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-1-tritylpyrazol-4-yl)-4-(4-pyridin-2-yloxypiperidin-1-yl)quinoline is sourced from PubChem (CID 22032446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).