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

C23H27N5O3 — CID 4892

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)
InChIKeyMXXRJJCMLRPJOF-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.40
Rot. Bonds4

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

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone (PubChem CID 4892) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone
PubChem CID4892
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)
InChIKeyMXXRJJCMLRPJOF-UHFFFAOYSA-N
XLogP2.40
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone (CID 4892) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone is COc1cc2nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone?
The InChIKey is MXXRJJCMLRPJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone has a molecular weight of 421.50 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2-bicyclo[2.2.2]octa-2,5-dienyl)methanone is sourced from PubChem (CID 4892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).