[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone

C22H23N5O5 — CID 12783650

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H23N5O5/c1-29-17-10-14-15(11-18(17)30-2)24-22(25-20(14)23)27-7-5-26(6-8-27)21(28)13-3-4-16-19(9-13)32-12-31-16/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,24,25)
InChIKeyIBUGKYSKAOWZSU-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.92
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 12783650) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID12783650
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H23N5O5/c1-29-17-10-14-15(11-18(17)30-2)24-22(25-20(14)23)27-7-5-26(6-8-27)21(28)13-3-4-16-19(9-13)32-12-31-16/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,24,25)
InChIKeyIBUGKYSKAOWZSU-UHFFFAOYSA-N
XLogP1.92
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 12783650) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone is COc1cc2nc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is IBUGKYSKAOWZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-29-17-10-14-15(11-18(17)30-2)24-22(25-20(14)23)27-7-5-26(6-8-27)21(28)13-3-4-16-19(9-13)32-12-31-16/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,24,25).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 437.46 g/mol, XLogP of 1.92, 4 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]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 12783650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).