N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide

C29H28N6O2 — CID 44523910

IUPACN-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide
SMILESCN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5cnn(C)c5)cnc4c3)cc2)c1
InChIInChI=1S/C29H28N6O2/c1-33(2)16-20-5-4-6-23(13-20)22-7-10-25(11-8-22)32-28(36)24-9-12-26-27(14-24)30-19-35(29(26)37)18-21-15-31-34(3)17-21/h4-15,17,19H,16,18H2,1-3H3,(H,32,36)
InChIKeyJGMUTZQQUOZLPS-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.16
Rot. Bonds7

About N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide

N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 44523910) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide
PubChem CID44523910
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide
SMILESCN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5cnn(C)c5)cnc4c3)cc2)c1
InChIInChI=1S/C29H28N6O2/c1-33(2)16-20-5-4-6-23(13-20)22-7-10-25(11-8-22)32-28(36)24-9-12-26-27(14-24)30-19-35(29(26)37)18-21-15-31-34(3)17-21/h4-15,17,19H,16,18H2,1-3H3,(H,32,36)
InChIKeyJGMUTZQQUOZLPS-UHFFFAOYSA-N
XLogP4.16
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide (CID 44523910) is N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide is CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(Cc5cnn(C)c5)cnc4c3)cc2)c1.
What is the InChIKey of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is JGMUTZQQUOZLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-33(2)16-20-5-4-6-23(13-20)22-7-10-25(11-8-22)32-28(36)24-9-12-26-27(14-24)30-19-35(29(26)37)18-21-15-31-34(3)17-21/h4-15,17,19H,16,18H2,1-3H3,(H,32,36).
What are the key properties of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide?
N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 44523910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).