N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C22H23ClN4O4 — CID 10181898

IUPACN-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIInChI=1S/C22H23ClN4O4/c1-27-7-5-13(6-8-27)31-18-10-14(28-2)9-16-19(18)22(25-11-24-16)26-20-15(23)3-4-17-21(20)30-12-29-17/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,24,25,26)
InChIKeyVVKSFHCTJLSWTD-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.24
Rot. Bonds5

About N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 10181898) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID10181898
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC NameN-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIInChI=1S/C22H23ClN4O4/c1-27-7-5-13(6-8-27)31-18-10-14(28-2)9-16-19(18)22(25-11-24-16)26-20-15(23)3-4-17-21(20)30-12-29-17/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,24,25,26)
InChIKeyVVKSFHCTJLSWTD-UHFFFAOYSA-N
XLogP4.24
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 10181898) is N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1.
What is the InChIKey of N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is VVKSFHCTJLSWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-27-7-5-13(6-8-27)31-18-10-14(28-2)9-16-19(18)22(25-11-24-16)26-20-15(23)3-4-17-21(20)30-12-29-17/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,24,25,26).
What are the key properties of N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 442.90 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 10181898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).