N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine

C27H23N7O2 — CID 122689231

IUPACN-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine
SMILESCOc1ccc(C(Nc2cc(-c3ccc4occ(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIInChI=1S/C27H23N7O2/c1-16-15-36-24-6-4-17(10-20(16)24)21-11-19(12-22-27(21)29-9-8-28-22)32-26(23-14-31-33-34(23)2)18-5-7-25(35-3)30-13-18/h4-15,26,32H,1-3H3
InChIKeyIVIMXANDLGGZIV-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.09
Rot. Bonds6

About N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine

N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine (PubChem CID 122689231) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine
PubChem CID122689231
Molecular FormulaC27H23N7O2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC NameN-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine
SMILESCOc1ccc(C(Nc2cc(-c3ccc4occ(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIInChI=1S/C27H23N7O2/c1-16-15-36-24-6-4-17(10-20(16)24)21-11-19(12-22-27(21)29-9-8-28-22)32-26(23-14-31-33-34(23)2)18-5-7-25(35-3)30-13-18/h4-15,26,32H,1-3H3
InChIKeyIVIMXANDLGGZIV-UHFFFAOYSA-N
XLogP5.09
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine?
The IUPAC name of N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine (CID 122689231) is N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine.
What is the SMILES notation for N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine?
The canonical SMILES for N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine is COc1ccc(C(Nc2cc(-c3ccc4occ(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1.
What is the InChIKey of N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine?
The InChIKey is IVIMXANDLGGZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-16-15-36-24-6-4-17(10-20(16)24)21-11-19(12-22-27(21)29-9-8-28-22)32-26(23-14-31-33-34(23)2)18-5-7-25(35-3)30-13-18/h4-15,26,32H,1-3H3.
What are the key properties of N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine?
N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine has a molecular weight of 477.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-pyridinyl)-(3-methyltriazol-4-yl)methyl]-8-(3-methyl-1-benzofuran-5-yl)quinoxalin-6-amine is sourced from PubChem (CID 122689231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).