2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione

C29H24Br2N4O4 — CID 3077533

IUPAC2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C29H24Br2N4O4/c30-18-13-22-26(23(31)14-18)32-25(16-34-27(37)20-6-2-3-7-21(20)28(34)38)35(29(22)39)19-8-9-24(36)17(12-19)15-33-10-4-1-5-11-33/h2-3,6-9,12-14,36H,1,4-5,10-11,15-16H2
InChIKeyILKABVMRDOVYQU-UHFFFAOYSA-N
MW652.34 g/mol
LogP5.40
Rot. Bonds5

About 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione

2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 3077533) has the molecular formula C29H24Br2N4O4 and a molecular weight of 652.34 g/mol. Its IUPAC name is 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
PubChem CID3077533
Molecular FormulaC29H24Br2N4O4
Molecular Weight652.34 g/mol
Exact Mass650.02
IUPAC Name2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C29H24Br2N4O4/c30-18-13-22-26(23(31)14-18)32-25(16-34-27(37)20-6-2-3-7-21(20)28(34)38)35(29(22)39)19-8-9-24(36)17(12-19)15-33-10-4-1-5-11-33/h2-3,6-9,12-14,36H,1,4-5,10-11,15-16H2
InChIKeyILKABVMRDOVYQU-UHFFFAOYSA-N
XLogP5.40
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.34
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione (CID 3077533) is 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(O)c(CN2CCCCC2)c1.
What is the InChIKey of 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is ILKABVMRDOVYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Br2N4O4/c30-18-13-22-26(23(31)14-18)32-25(16-34-27(37)20-6-2-3-7-21(20)28(34)38)35(29(22)39)19-8-9-24(36)17(12-19)15-33-10-4-1-5-11-33/h2-3,6-9,12-14,36H,1,4-5,10-11,15-16H2.
What are the key properties of 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 652.34 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 3077533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).