3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile

C29H25BrN6O — CID 121374250

IUPAC3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2C(=O)N(CC3CCN(c4ncnc5cc(Br)ccc45)CC3)Cc3ccccc32)c1
InChIInChI=1S/C29H25BrN6O/c30-23-8-9-25-26(15-23)32-19-33-28(25)34-12-10-20(11-13-34)17-35-18-22-5-1-2-7-27(22)36(29(35)37)24-6-3-4-21(14-24)16-31/h1-9,14-15,19-20H,10-13,17-18H2
InChIKeyJNXJXRKGJSUCAN-UHFFFAOYSA-N
MW553.46 g/mol
LogP6.25
Rot. Bonds4

About 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile

3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile (PubChem CID 121374250) has the molecular formula C29H25BrN6O and a molecular weight of 553.46 g/mol. Its IUPAC name is 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile
PubChem CID121374250
Molecular FormulaC29H25BrN6O
Molecular Weight553.46 g/mol
Exact Mass552.13
IUPAC Name3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2C(=O)N(CC3CCN(c4ncnc5cc(Br)ccc45)CC3)Cc3ccccc32)c1
InChIInChI=1S/C29H25BrN6O/c30-23-8-9-25-26(15-23)32-19-33-28(25)34-12-10-20(11-13-34)17-35-18-22-5-1-2-7-27(22)36(29(35)37)24-6-3-4-21(14-24)16-31/h1-9,14-15,19-20H,10-13,17-18H2
InChIKeyJNXJXRKGJSUCAN-UHFFFAOYSA-N
XLogP6.25
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.46
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile?
The IUPAC name of 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile (CID 121374250) is 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile?
The canonical SMILES for 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile is N#Cc1cccc(N2C(=O)N(CC3CCN(c4ncnc5cc(Br)ccc45)CC3)Cc3ccccc32)c1.
What is the InChIKey of 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile?
The InChIKey is JNXJXRKGJSUCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN6O/c30-23-8-9-25-26(15-23)32-19-33-28(25)34-12-10-20(11-13-34)17-35-18-22-5-1-2-7-27(22)36(29(35)37)24-6-3-4-21(14-24)16-31/h1-9,14-15,19-20H,10-13,17-18H2.
What are the key properties of 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile?
3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile has a molecular weight of 553.46 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]benzonitrile is sourced from PubChem (CID 121374250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).