6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide

C32H38Br2N4O3S — CID 159931759

IUPAC6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide
SMILESCOc1ccc(C[N+]2(C)CCN(CCCn3c(SCc4cccc(OC)c4)nc4ccc(Br)cc4c3=O)CC2)cc1.[Br-]
InChIInChI=1S/C32H38BrN4O3S.BrH/c1-37(22-24-8-11-27(39-2)12-9-24)18-16-35(17-19-37)14-5-15-36-31(38)29-21-26(33)10-13-30(29)34-32(36)41-23-25-6-4-7-28(20-25)40-3;/h4,6-13,20-21H,5,14-19,22-23H2,1-3H3;1H/q+1;/p-1
InChIKeyOHUSSHRPQORJHK-UHFFFAOYSA-M
MW718.56 g/mol
LogP2.83
Rot. Bonds11

About 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide

6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide (PubChem CID 159931759) has the molecular formula C32H38Br2N4O3S and a molecular weight of 718.56 g/mol. Its IUPAC name is 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide.

Molecular Properties

Compound Name6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide
PubChem CID159931759
Molecular FormulaC32H38Br2N4O3S
Molecular Weight718.56 g/mol
Exact Mass716.10
IUPAC Name6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide
SMILESCOc1ccc(C[N+]2(C)CCN(CCCn3c(SCc4cccc(OC)c4)nc4ccc(Br)cc4c3=O)CC2)cc1.[Br-]
InChIInChI=1S/C32H38BrN4O3S.BrH/c1-37(22-24-8-11-27(39-2)12-9-24)18-16-35(17-19-37)14-5-15-36-31(38)29-21-26(33)10-13-30(29)34-32(36)41-23-25-6-4-7-28(20-25)40-3;/h4,6-13,20-21H,5,14-19,22-23H2,1-3H3;1H/q+1;/p-1
InChIKeyOHUSSHRPQORJHK-UHFFFAOYSA-M
XLogP2.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.56
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide with MolForge

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Related Compounds

6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 25337180
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7868909
6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691773
3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920971
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
CID 30215783
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 55525202

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide?
The IUPAC name of 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide (CID 159931759) is 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide.
What is the SMILES notation for 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide?
The canonical SMILES for 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide is COc1ccc(C[N+]2(C)CCN(CCCn3c(SCc4cccc(OC)c4)nc4ccc(Br)cc4c3=O)CC2)cc1.[Br-].
What is the InChIKey of 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide?
The InChIKey is OHUSSHRPQORJHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38BrN4O3S.BrH/c1-37(22-24-8-11-27(39-2)12-9-24)18-16-35(17-19-37)14-5-15-36-31(38)29-21-26(33)10-13-30(29)34-32(36)41-23-25-6-4-7-28(20-25)40-3;/h4,6-13,20-21H,5,14-19,22-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide?
6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide has a molecular weight of 718.56 g/mol, XLogP of 2.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide is sourced from PubChem (CID 159931759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).