6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one

C23H30N4O4 — CID 136622148

IUPAC6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one
SMILESCC=CCN1CCN(C2CCC(Oc3cc4c(=O)[nH]cnc4cc3OC)CC2)CC1=O
InChIInChI=1S/C23H30N4O4/c1-3-4-9-26-10-11-27(14-22(26)28)16-5-7-17(8-6-16)31-21-12-18-19(13-20(21)30-2)24-15-25-23(18)29/h3-4,12-13,15-17H,5-11,14H2,1-2H3,(H,24,25,29)
InChIKeyGAVIZJDMEPRNOC-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.34
Rot. Bonds6

About 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one

6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one (PubChem CID 136622148) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one
PubChem CID136622148
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one
SMILESCC=CCN1CCN(C2CCC(Oc3cc4c(=O)[nH]cnc4cc3OC)CC2)CC1=O
InChIInChI=1S/C23H30N4O4/c1-3-4-9-26-10-11-27(14-22(26)28)16-5-7-17(8-6-16)31-21-12-18-19(13-20(21)30-2)24-15-25-23(18)29/h3-4,12-13,15-17H,5-11,14H2,1-2H3,(H,24,25,29)
InChIKeyGAVIZJDMEPRNOC-UHFFFAOYSA-N
XLogP2.34
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one?
The IUPAC name of 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one (CID 136622148) is 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one.
What is the SMILES notation for 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one?
The canonical SMILES for 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one is CC=CCN1CCN(C2CCC(Oc3cc4c(=O)[nH]cnc4cc3OC)CC2)CC1=O.
What is the InChIKey of 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one?
The InChIKey is GAVIZJDMEPRNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-3-4-9-26-10-11-27(14-22(26)28)16-5-7-17(8-6-16)31-21-12-18-19(13-20(21)30-2)24-15-25-23(18)29/h3-4,12-13,15-17H,5-11,14H2,1-2H3,(H,24,25,29).
What are the key properties of 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one?
6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one has a molecular weight of 426.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-but-2-enyl-3-oxopiperazin-1-yl)cyclohexyl]oxy-7-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 136622148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).