3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol

C33H30Cl2N4O — CID 118916104

IUPAC3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H30Cl2N4O/c34-26-9-4-23(5-10-26)32(24-6-11-27(35)12-7-24)25-8-13-31-30(19-25)33(37-21-36-31)38-28-14-16-39(17-15-28)20-22-2-1-3-29(40)18-22/h1-13,18-19,21,28,32,40H,14-17,20H2,(H,36,37,38)
InChIKeyPXCOYOIMZXHSDL-UHFFFAOYSA-N
MW569.54 g/mol
LogP7.90
Rot. Bonds7

About 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol

3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol (PubChem CID 118916104) has the molecular formula C33H30Cl2N4O and a molecular weight of 569.54 g/mol. Its IUPAC name is 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol
PubChem CID118916104
Molecular FormulaC33H30Cl2N4O
Molecular Weight569.54 g/mol
Exact Mass568.18
IUPAC Name3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C33H30Cl2N4O/c34-26-9-4-23(5-10-26)32(24-6-11-27(35)12-7-24)25-8-13-31-30(19-25)33(37-21-36-31)38-28-14-16-39(17-15-28)20-22-2-1-3-29(40)18-22/h1-13,18-19,21,28,32,40H,14-17,20H2,(H,36,37,38)
InChIKeyPXCOYOIMZXHSDL-UHFFFAOYSA-N
XLogP7.90
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol (CID 118916104) is 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol is Oc1cccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol?
The InChIKey is PXCOYOIMZXHSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N4O/c34-26-9-4-23(5-10-26)32(24-6-11-27(35)12-7-24)25-8-13-31-30(19-25)33(37-21-36-31)38-28-14-16-39(17-15-28)20-22-2-1-3-29(40)18-22/h1-13,18-19,21,28,32,40H,14-17,20H2,(H,36,37,38).
What are the key properties of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol?
3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol has a molecular weight of 569.54 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 118916104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).