4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one

C26H30BrN5O4 — CID 175768871

IUPAC4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one
SMILESCOc1cc2ncnc(N3CCN(c4ccc(Br)cc4)CC3)c2cc1OCCCN1CCOCC1=O
InChIInChI=1S/C26H30BrN5O4/c1-34-23-16-22-21(15-24(23)36-13-2-7-31-12-14-35-17-25(31)33)26(29-18-28-22)32-10-8-30(9-11-32)20-5-3-19(27)4-6-20/h3-6,15-16,18H,2,7-14,17H2,1H3
InChIKeyRXTOAOKSYIHYPP-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.36
Rot. Bonds8

About 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one

4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one (PubChem CID 175768871) has the molecular formula C26H30BrN5O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one
PubChem CID175768871
Molecular FormulaC26H30BrN5O4
Molecular Weight556.46 g/mol
Exact Mass555.15
IUPAC Name4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one
SMILESCOc1cc2ncnc(N3CCN(c4ccc(Br)cc4)CC3)c2cc1OCCCN1CCOCC1=O
InChIInChI=1S/C26H30BrN5O4/c1-34-23-16-22-21(15-24(23)36-13-2-7-31-12-14-35-17-25(31)33)26(29-18-28-22)32-10-8-30(9-11-32)20-5-3-19(27)4-6-20/h3-6,15-16,18H,2,7-14,17H2,1H3
InChIKeyRXTOAOKSYIHYPP-UHFFFAOYSA-N
XLogP3.36
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one?
The IUPAC name of 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one (CID 175768871) is 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one?
The canonical SMILES for 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one is COc1cc2ncnc(N3CCN(c4ccc(Br)cc4)CC3)c2cc1OCCCN1CCOCC1=O.
What is the InChIKey of 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one?
The InChIKey is RXTOAOKSYIHYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O4/c1-34-23-16-22-21(15-24(23)36-13-2-7-31-12-14-35-17-25(31)33)26(29-18-28-22)32-10-8-30(9-11-32)20-5-3-19(27)4-6-20/h3-6,15-16,18H,2,7-14,17H2,1H3.
What are the key properties of 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one?
4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one has a molecular weight of 556.46 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(4-bromophenyl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-3-one is sourced from PubChem (CID 175768871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).