2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine

C23H29N5O3 — CID 12988015

IUPAC2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(c4ccc(C)o4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIInChI=1S/C23H29N5O3/c1-14-8-9-21(31-14)27-10-11-28(18-7-5-4-6-17(18)27)23-25-16-13-20(30-3)19(29-2)12-15(16)22(24)26-23/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H2,24,25,26)/t17-,18+/m1/s1
InChIKeyKIFMBIBXWVYGQK-MSOLQXFVSA-N
MW423.52 g/mol
LogP3.77
Rot. Bonds4

About 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine

2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 12988015) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound Name2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID12988015
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(c4ccc(C)o4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIInChI=1S/C23H29N5O3/c1-14-8-9-21(31-14)27-10-11-28(18-7-5-4-6-17(18)27)23-25-16-13-20(30-3)19(29-2)12-15(16)22(24)26-23/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H2,24,25,26)/t17-,18+/m1/s1
InChIKeyKIFMBIBXWVYGQK-MSOLQXFVSA-N
XLogP3.77
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine with MolForge

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Related Compounds

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride
CID 86586310
6,7-dimethoxy-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]quinazolin-4-amine
CID 166225989
[(4aS,8aR)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 24894147
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
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
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599
1-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]pyrrole-2,5-diol
CID 54550308
(3S,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
CID 155912195
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 13100447
6,7-dimethoxy-2-(3-phenylpyrrolidin-1-yl)quinazolin-4-amine
CID 133299996

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of 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) is 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine is COc1cc2nc(N3CCN(c4ccc(C)o4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC.
What is the InChIKey of 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is KIFMBIBXWVYGQK-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-14-8-9-21(31-14)27-10-11-28(18-7-5-4-6-17(18)27)23-25-16-13-20(30-3)19(29-2)12-15(16)22(24)26-23/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H2,24,25,26)/t17-,18+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 423.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-4-(5-methylfuran-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 12988015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).