N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C23H26N4O4 — CID 11974020

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCCO4)ncnc2c1
InChIInChI=1S/C23H26N4O4/c1-27-8-6-15(7-9-27)31-20-13-16(28-2)12-18-21(20)23(25-14-24-18)26-17-4-3-5-19-22(17)30-11-10-29-19/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,26)
InChIKeyXKHSUSZUHQRZFF-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.63
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 11974020) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID11974020
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCCO4)ncnc2c1
InChIInChI=1S/C23H26N4O4/c1-27-8-6-15(7-9-27)31-20-13-16(28-2)12-18-21(20)23(25-14-24-18)26-17-4-3-5-19-22(17)30-11-10-29-19/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,26)
InChIKeyXKHSUSZUHQRZFF-UHFFFAOYSA-N
XLogP3.63
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 11974020) is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCCO4)ncnc2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is XKHSUSZUHQRZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-27-8-6-15(7-9-27)31-20-13-16(28-2)12-18-21(20)23(25-14-24-18)26-17-4-3-5-19-22(17)30-11-10-29-19/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 422.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 11974020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).