3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide

C31H28N4O2 — CID 44523901

IUPAC3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide
SMILESCN(C)Cc1ccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2)cc1
InChIInChI=1S/C31H28N4O2/c1-34(2)19-23-8-10-24(11-9-23)25-12-15-27(16-13-25)33-30(36)26-14-17-28-29(18-26)32-21-35(31(28)37)20-22-6-4-3-5-7-22/h3-18,21H,19-20H2,1-2H3,(H,33,36)
InChIKeyZYKNCGPXKXWWJE-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.43
Rot. Bonds7

About 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide

3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 44523901) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide
PubChem CID44523901
Molecular FormulaC31H28N4O2
Molecular Weight488.59 g/mol
Exact Mass488.22
IUPAC Name3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide
SMILESCN(C)Cc1ccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2)cc1
InChIInChI=1S/C31H28N4O2/c1-34(2)19-23-8-10-24(11-9-23)25-12-15-27(16-13-25)33-30(36)26-14-17-28-29(18-26)32-21-35(31(28)37)20-22-6-4-3-5-7-22/h3-18,21H,19-20H2,1-2H3,(H,33,36)
InChIKeyZYKNCGPXKXWWJE-UHFFFAOYSA-N
XLogP5.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide (CID 44523901) is 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide is CN(C)Cc1ccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2)cc1.
What is the InChIKey of 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is ZYKNCGPXKXWWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c1-34(2)19-23-8-10-24(11-9-23)25-12-15-27(16-13-25)33-30(36)26-14-17-28-29(18-26)32-21-35(31(28)37)20-22-6-4-3-5-7-22/h3-18,21H,19-20H2,1-2H3,(H,33,36).
What are the key properties of 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide?
3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 44523901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).