N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride

C22H26Cl2N4O4 — CID 22140758

IUPACN-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OOC4)ncnc2c1.Cl.Cl
InChIInChI=1S/C22H24N4O4.2ClH/c1-26-8-6-15(7-9-26)29-19-11-16(27-2)10-18-20(19)22(24-13-23-18)25-17-5-3-4-14-12-28-30-21(14)17;;/h3-5,10-11,13,15H,6-9,12H2,1-2H3,(H,23,24,25);2*1H
InChIKeyRLPNXCVQRDIIJM-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.52
Rot. Bonds5

About N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride

N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride (PubChem CID 22140758) has the molecular formula C22H26Cl2N4O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
PubChem CID22140758
Molecular FormulaC22H26Cl2N4O4
Molecular Weight481.38 g/mol
Exact Mass480.13
IUPAC NameN-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OOC4)ncnc2c1.Cl.Cl
InChIInChI=1S/C22H24N4O4.2ClH/c1-26-8-6-15(7-9-26)29-19-11-16(27-2)10-18-20(19)22(24-13-23-18)25-17-5-3-4-14-12-28-30-21(14)17;;/h3-5,10-11,13,15H,6-9,12H2,1-2H3,(H,23,24,25);2*1H
InChIKeyRLPNXCVQRDIIJM-UHFFFAOYSA-N
XLogP4.52
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140771
N-[4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 10163319
7-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068
7-(2-methoxyethoxy)-N-(3-methylphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68891341
N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68887849
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine;hydrochloride
CID 11974114
N-(3-bromophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885074
N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
CID 11974021
N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10144363
2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride
CID 69456392
N-(3-bromophenyl)-7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride
CID 68886818

Frequently Asked Questions

What is the IUPAC name of N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride?
The IUPAC name of N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride (CID 22140758) is N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride.
What is the SMILES notation for N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride?
The canonical SMILES for N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride is COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OOC4)ncnc2c1.Cl.Cl.
What is the InChIKey of N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride?
The InChIKey is RLPNXCVQRDIIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4.2ClH/c1-26-8-6-15(7-9-26)29-19-11-16(27-2)10-18-20(19)22(24-13-23-18)25-17-5-3-4-14-12-28-30-21(14)17;;/h3-5,10-11,13,15H,6-9,12H2,1-2H3,(H,23,24,25);2*1H.
What are the key properties of N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride?
N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride has a molecular weight of 481.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 22140758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).