1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid

C21H22N4O4 — CID 118691513

IUPAC1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccncc1
InChIInChI=1S/C21H22N4O4/c26-19-16-3-1-2-4-18(16)23-21(29)25(19)12-11-24-10-7-15(17(13-24)20(27)28)14-5-8-22-9-6-14/h1-6,8-9,15,17H,7,10-13H2,(H,23,29)(H,27,28)
InChIKeyIXKJBBHTZMZYEY-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.28
Rot. Bonds5

About 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid

1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid (PubChem CID 118691513) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid
PubChem CID118691513
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccncc1
InChIInChI=1S/C21H22N4O4/c26-19-16-3-1-2-4-18(16)23-21(29)25(19)12-11-24-10-7-15(17(13-24)20(27)28)14-5-8-22-9-6-14/h1-6,8-9,15,17H,7,10-13H2,(H,23,29)(H,27,28)
InChIKeyIXKJBBHTZMZYEY-UHFFFAOYSA-N
XLogP1.28
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid (CID 118691513) is 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid is O=C(O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccncc1.
What is the InChIKey of 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid?
The InChIKey is IXKJBBHTZMZYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-19-16-3-1-2-4-18(16)23-21(29)25(19)12-11-24-10-7-15(17(13-24)20(27)28)14-5-8-22-9-6-14/h1-6,8-9,15,17H,7,10-13H2,(H,23,29)(H,27,28).
What are the key properties of 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid?
1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 118691513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).