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

C42H37N5O — CID 68811837

IUPAC4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline
SMILESCOc1ccc(C2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)cc1
InChIInChI=1S/C42H37N5O/c1-48-38-20-17-31(18-21-38)32-23-25-46(26-24-32)41-39-27-33(19-22-40(39)43-30-44-41)34-28-45-47(29-34)42(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-22,27-30,32H,23-26H2,1H3
InChIKeyKSMJAHSYOZUAJB-UHFFFAOYSA-N
MW627.79 g/mol
LogP8.73
Rot. Bonds8

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

4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline (PubChem CID 68811837) has the molecular formula C42H37N5O and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline
PubChem CID68811837
Molecular FormulaC42H37N5O
Molecular Weight627.79 g/mol
Exact Mass627.30
IUPAC Name4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline
SMILESCOc1ccc(C2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)cc1
InChIInChI=1S/C42H37N5O/c1-48-38-20-17-31(18-21-38)32-23-25-46(26-24-32)41-39-27-33(19-22-40(39)43-30-44-41)34-28-45-47(29-34)42(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-22,27-30,32H,23-26H2,1H3
InChIKeyKSMJAHSYOZUAJB-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-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline (CID 68811837) is 4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline is COc1ccc(C2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
The InChIKey is KSMJAHSYOZUAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N5O/c1-48-38-20-17-31(18-21-38)32-23-25-46(26-24-32)41-39-27-33(19-22-40(39)43-30-44-41)34-28-45-47(29-34)42(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-22,27-30,32H,23-26H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline?
4-[4-(4-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-(4-methoxyphenyl)piperidin-1-yl]-6-(1-tritylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 68811837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).