4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline

C42H37N5O — CID 23537446

IUPAC4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline
SMILESCOc1ccccc1C1CCN(c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)CC1
InChIInChI=1S/C42H37N5O/c1-48-40-20-12-11-19-37(40)31-23-25-46(26-24-31)41-38-27-32(21-22-39(38)43-30-44-41)33-28-45-47(29-33)42(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36/h2-22,27-31H,23-26H2,1H3
InChIKeyHRBQGNJCMICBKE-UHFFFAOYSA-N
MW627.79 g/mol
LogP8.73
Rot. Bonds8

About 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline

4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline (PubChem CID 23537446) has the molecular formula C42H37N5O and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline
PubChem CID23537446
Molecular FormulaC42H37N5O
Molecular Weight627.79 g/mol
Exact Mass627.30
IUPAC Name4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline
SMILESCOc1ccccc1C1CCN(c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)CC1
InChIInChI=1S/C42H37N5O/c1-48-40-20-12-11-19-37(40)31-23-25-46(26-24-31)41-38-27-32(21-22-39(38)43-30-44-41)33-28-45-47(29-33)42(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36/h2-22,27-31H,23-26H2,1H3
InChIKeyHRBQGNJCMICBKE-UHFFFAOYSA-N
XLogP8.73
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 ≤ 58.73
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 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline (CID 23537446) is 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline is COc1ccccc1C1CCN(c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)CC1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
The InChIKey is HRBQGNJCMICBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N5O/c1-48-40-20-12-11-19-37(40)31-23-25-46(26-24-31)41-38-27-32(21-22-39(38)43-30-44-41)33-28-45-47(29-33)42(34-13-5-2-6-14-34,35-15-7-3-8-16-35)36-17-9-4-10-18-36/h2-22,27-31H,23-26H2,1H3.
What are the key properties of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline has a molecular weight of 627.79 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 23537446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).