4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid

C24H28N4O4 — CID 118691406

IUPAC4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid
SMILESCN(C)c1cccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)c1
InChIInChI=1S/C24H28N4O4/c1-26(2)17-7-5-6-16(14-17)18-10-11-27(15-20(18)23(30)31)12-13-28-22(29)19-8-3-4-9-21(19)25-24(28)32/h3-9,14,18,20H,10-13,15H2,1-2H3,(H,25,32)(H,30,31)
InChIKeyJBABVBSZSLQURZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.95
Rot. Bonds6

About 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid

4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid (PubChem CID 118691406) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid
PubChem CID118691406
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid
SMILESCN(C)c1cccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)c1
InChIInChI=1S/C24H28N4O4/c1-26(2)17-7-5-6-16(14-17)18-10-11-27(15-20(18)23(30)31)12-13-28-22(29)19-8-3-4-9-21(19)25-24(28)32/h3-9,14,18,20H,10-13,15H2,1-2H3,(H,25,32)(H,30,31)
InChIKeyJBABVBSZSLQURZ-UHFFFAOYSA-N
XLogP1.95
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid (CID 118691406) is 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid is CN(C)c1cccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)c1.
What is the InChIKey of 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid?
The InChIKey is JBABVBSZSLQURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-26(2)17-7-5-6-16(14-17)18-10-11-27(15-20(18)23(30)31)12-13-28-22(29)19-8-3-4-9-21(19)25-24(28)32/h3-9,14,18,20H,10-13,15H2,1-2H3,(H,25,32)(H,30,31).
What are the key properties of 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid?
4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 118691406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).