3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione

C23H30N4O3 — CID 3237783

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
SMILESCCN1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C23H30N4O3/c1-2-25-12-14-26(15-13-25)21(28)18-8-9-19-20(16-18)24-23(30)27(22(19)29)11-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,24,30)
InChIKeyKZTQUPZWRFHDDD-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.36
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione

3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione (PubChem CID 3237783) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
PubChem CID3237783
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
SMILESCCN1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C23H30N4O3/c1-2-25-12-14-26(15-13-25)21(28)18-8-9-19-20(16-18)24-23(30)27(22(19)29)11-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,24,30)
InChIKeyKZTQUPZWRFHDDD-UHFFFAOYSA-N
XLogP2.36
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione (CID 3237783) is 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione is CCN1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
The InChIKey is KZTQUPZWRFHDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-2-25-12-14-26(15-13-25)21(28)18-8-9-19-20(16-18)24-23(30)27(22(19)29)11-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,24,30).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione has a molecular weight of 410.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-7-(4-ethylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3237783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).