[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate

C23H27N5O4 — CID 11743796

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate
SMILESCOc1cc2nc(N3CCN(OC(=O)C45C=CC(C=C4)CC5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H27N5O4/c1-30-18-13-16-17(14-19(18)31-2)25-22(26-20(16)24)27-9-11-28(12-10-27)32-21(29)23-6-3-15(4-7-23)5-8-23/h3-4,6-7,13-15H,5,8-12H2,1-2H3,(H2,24,25,26)
InChIKeyLUKSTCFKVOFPJU-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.33
Rot. Bonds5

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate (PubChem CID 11743796) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate
PubChem CID11743796
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate
SMILESCOc1cc2nc(N3CCN(OC(=O)C45C=CC(C=C4)CC5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H27N5O4/c1-30-18-13-16-17(14-19(18)31-2)25-22(26-20(16)24)27-9-11-28(12-10-27)32-21(29)23-6-3-15(4-7-23)5-8-23/h3-4,6-7,13-15H,5,8-12H2,1-2H3,(H2,24,25,26)
InChIKeyLUKSTCFKVOFPJU-UHFFFAOYSA-N
XLogP2.33
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate (CID 11743796) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate is COc1cc2nc(N3CCN(OC(=O)C45C=CC(C=C4)CC5)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate?
The InChIKey is LUKSTCFKVOFPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-30-18-13-16-17(14-19(18)31-2)25-22(26-20(16)24)27-9-11-28(12-10-27)32-21(29)23-6-3-15(4-7-23)5-8-23/h3-4,6-7,13-15H,5,8-12H2,1-2H3,(H2,24,25,26).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] bicyclo[2.2.2]octa-2,5-diene-1-carboxylate is sourced from PubChem (CID 11743796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).