ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate

C24H30N4O5 — CID 3237084

IUPACethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C24H30N4O5/c1-2-33-24(32)27-14-12-26(13-15-27)21(29)18-8-9-19-20(16-18)25-23(31)28(22(19)30)11-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,25,31)
InChIKeyDENBFQYZMMOSOQ-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.49
Rot. Bonds5

About ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate

ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 3237084) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID3237084
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nameethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C24H30N4O5/c1-2-33-24(32)27-14-12-26(13-15-27)21(29)18-8-9-19-20(16-18)25-23(31)28(22(19)30)11-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,25,31)
InChIKeyDENBFQYZMMOSOQ-UHFFFAOYSA-N
XLogP2.49
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate (CID 3237084) is ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1.
What is the InChIKey of ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is DENBFQYZMMOSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-2-33-24(32)27-14-12-26(13-15-27)21(29)18-8-9-19-20(16-18)25-23(31)28(22(19)30)11-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,25,31).
What are the key properties of ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3237084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).