10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one

C24H26BrN5O3 — CID 141212921

IUPAC10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one
SMILESCOc1cc2ncn3c(=O)c4cc(Br)ccc4nc3c2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C24H26BrN5O3/c1-28-7-9-29(10-8-28)6-3-11-33-22-13-17-20(14-21(22)32-2)26-15-30-23(17)27-19-5-4-16(25)12-18(19)24(30)31/h4-5,12-15H,3,6-11H2,1-2H3
InChIKeyWFWQWYQDJOIILG-UHFFFAOYSA-N
MW512.41 g/mol
LogP3.18
Rot. Bonds6

About 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one

10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one (PubChem CID 141212921) has the molecular formula C24H26BrN5O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one.

Molecular Properties

Compound Name10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one
PubChem CID141212921
Molecular FormulaC24H26BrN5O3
Molecular Weight512.41 g/mol
Exact Mass511.12
IUPAC Name10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one
SMILESCOc1cc2ncn3c(=O)c4cc(Br)ccc4nc3c2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C24H26BrN5O3/c1-28-7-9-29(10-8-28)6-3-11-33-22-13-17-20(14-21(22)32-2)26-15-30-23(17)27-19-5-4-16(25)12-18(19)24(30)31/h4-5,12-15H,3,6-11H2,1-2H3
InChIKeyWFWQWYQDJOIILG-UHFFFAOYSA-N
XLogP3.18
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one with MolForge

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

Launch Full Analysis

Related Compounds

10-bromo-2-[3-(diethylamino)propoxy]-3-methoxyquinazolino[4,3-b]quinazolin-8-one
CID 141212925
5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one
CID 46872444
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
9-methoxy-3-phenyl-8-(2-pyrrolidin-1-ylethoxy)-[1,2,4]triazolo[4,3-c]quinazoline
CID 142687218
4-(2-fluorophenoxy)-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline
CID 141291334
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one
CID 71037622
9-chloro-2-methoxy-7-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridine
CID 130345739
N-(1H-indol-5-yl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 22030671
4-[(6-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
CID 22030676
4-(1H-indol-5-yloxy)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
CID 22030853
N-(3-bromophenyl)-6-[3-[4-[[ethyl(methoxy)phosphoryl]methyl]piperazin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 68967163

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one?
The IUPAC name of 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one (CID 141212921) is 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one.
What is the SMILES notation for 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one?
The canonical SMILES for 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one is COc1cc2ncn3c(=O)c4cc(Br)ccc4nc3c2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one?
The InChIKey is WFWQWYQDJOIILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O3/c1-28-7-9-29(10-8-28)6-3-11-33-22-13-17-20(14-21(22)32-2)26-15-30-23(17)27-19-5-4-16(25)12-18(19)24(30)31/h4-5,12-15H,3,6-11H2,1-2H3.
What are the key properties of 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one?
10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one has a molecular weight of 512.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-methoxy-2-[3-(4-methylpiperazin-1-yl)propoxy]quinazolino[4,3-b]quinazolin-8-one is sourced from PubChem (CID 141212921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).