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

C23H24N4O5 — CID 20531352

IUPAC[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1cc2nc(N3CCC(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H24N4O5/c1-29-18-10-15-16(11-19(18)30-2)25-23(26-22(15)24)27-7-5-13(6-8-27)21(28)14-3-4-17-20(9-14)32-12-31-17/h3-4,9-11,13H,5-8,12H2,1-2H3,(H2,24,25,26)
InChIKeyZFAXQXVKPJBUDV-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.06
Rot. Bonds5

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

[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 20531352) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID20531352
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1cc2nc(N3CCC(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H24N4O5/c1-29-18-10-15-16(11-19(18)30-2)25-23(26-22(15)24)27-7-5-13(6-8-27)21(28)14-3-4-17-20(9-14)32-12-31-17/h3-4,9-11,13H,5-8,12H2,1-2H3,(H2,24,25,26)
InChIKeyZFAXQXVKPJBUDV-UHFFFAOYSA-N
XLogP3.06
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone (CID 20531352) is [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone is COc1cc2nc(N3CCC(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)c2cc1OC.
What is the InChIKey of [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is ZFAXQXVKPJBUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-29-18-10-15-16(11-19(18)30-2)25-23(26-22(15)24)27-7-5-13(6-8-27)21(28)14-3-4-17-20(9-14)32-12-31-17/h3-4,9-11,13H,5-8,12H2,1-2H3,(H2,24,25,26).
What are the key properties of [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone?
[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 436.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 20531352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).