2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride

C18H27Cl2N5O2 — CID 86586310

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride
SMILESCOc1cc2nc(N3CCN[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl.Cl
InChIInChI=1S/C18H25N5O2.2ClH/c1-24-15-9-11-13(10-16(15)25-2)21-18(22-17(11)19)23-8-7-20-12-5-3-4-6-14(12)23;;/h9-10,12,14,20H,3-8H2,1-2H3,(H2,19,21,22);2*1H/t12-,14+;;/m1../s1
InChIKeyXYYHXGDCIAEBKA-DAIKJZOUSA-N
MW416.35 g/mol
LogP2.79
Rot. Bonds3

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride (PubChem CID 86586310) has the molecular formula C18H27Cl2N5O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride
PubChem CID86586310
Molecular FormulaC18H27Cl2N5O2
Molecular Weight416.35 g/mol
Exact Mass415.15
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride
SMILESCOc1cc2nc(N3CCN[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl.Cl
InChIInChI=1S/C18H25N5O2.2ClH/c1-24-15-9-11-13(10-16(15)25-2)21-18(22-17(11)19)23-8-7-20-12-5-3-4-6-14(12)23;;/h9-10,12,14,20H,3-8H2,1-2H3,(H2,19,21,22);2*1H/t12-,14+;;/m1../s1
InChIKeyXYYHXGDCIAEBKA-DAIKJZOUSA-N
XLogP2.79
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride with MolForge

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Related Compounds

2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 12988015
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599
6,7-dimethoxy-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]quinazolin-4-amine
CID 166225989
2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 3031652
2-(3-azabicyclo[3.2.2]nonan-3-yl)-6,7-dimethoxyquinazolin-4-amine
CID 134117178
2-(4-cyclopropylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 133299285
1-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]pyrrole-2,5-diol
CID 54550308
2-(4-benzylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 45259798
(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676056
1-[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone
CID 10391653
6,7-dimethoxy-2-(3-phenylpyrrolidin-1-yl)quinazolin-4-amine
CID 133299996
6,7-dimethoxy-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]quinazolin-4-amine
CID 166215953

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride (CID 86586310) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride is COc1cc2nc(N3CCN[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl.Cl.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride?
The InChIKey is XYYHXGDCIAEBKA-DAIKJZOUSA-N. The full InChI is InChI=1S/C18H25N5O2.2ClH/c1-24-15-9-11-13(10-16(15)25-2)21-18(22-17(11)19)23-8-7-20-12-5-3-4-6-14(12)23;;/h9-10,12,14,20H,3-8H2,1-2H3,(H2,19,21,22);2*1H/t12-,14+;;/m1../s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride has a molecular weight of 416.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 86586310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).