4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol

C28H28BrN3O3 — CID 68860270

IUPAC4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol
SMILESCOc1cc2nc(-c3ccc(Br)cc3)nc(N3CCC(O)(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C28H28BrN3O3/c1-34-24-16-22-23(17-25(24)35-2)30-26(20-8-10-21(29)11-9-20)31-27(22)32-14-12-28(33,13-15-32)18-19-6-4-3-5-7-19/h3-11,16-17,33H,12-15,18H2,1-2H3
InChIKeyPMQIOTBGKVFVRD-UHFFFAOYSA-N
MW534.45 g/mol
LogP5.65
Rot. Bonds6

About 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol

4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol (PubChem CID 68860270) has the molecular formula C28H28BrN3O3 and a molecular weight of 534.45 g/mol. Its IUPAC name is 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol
PubChem CID68860270
Molecular FormulaC28H28BrN3O3
Molecular Weight534.45 g/mol
Exact Mass533.13
IUPAC Name4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol
SMILESCOc1cc2nc(-c3ccc(Br)cc3)nc(N3CCC(O)(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C28H28BrN3O3/c1-34-24-16-22-23(17-25(24)35-2)30-26(20-8-10-21(29)11-9-20)31-27(22)32-14-12-28(33,13-15-32)18-19-6-4-3-5-7-19/h3-11,16-17,33H,12-15,18H2,1-2H3
InChIKeyPMQIOTBGKVFVRD-UHFFFAOYSA-N
XLogP5.65
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol?
The IUPAC name of 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol (CID 68860270) is 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol.
What is the SMILES notation for 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol?
The canonical SMILES for 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol is COc1cc2nc(-c3ccc(Br)cc3)nc(N3CCC(O)(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol?
The InChIKey is PMQIOTBGKVFVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O3/c1-34-24-16-22-23(17-25(24)35-2)30-26(20-8-10-21(29)11-9-20)31-27(22)32-14-12-28(33,13-15-32)18-19-6-4-3-5-7-19/h3-11,16-17,33H,12-15,18H2,1-2H3.
What are the key properties of 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol?
4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol has a molecular weight of 534.45 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]piperidin-4-ol is sourced from PubChem (CID 68860270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).