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

C50H44N16O2 — CID 134497850

IUPAC8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(NC(c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12.Cc1coc2ccc(-c3cc(NC(c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12
InChIInChI=1S/2C25H22N8O/c2*1-15-14-34-23-5-4-16(8-19(15)23)20-9-18(10-21-25(20)27-7-6-26-21)30-24(17-11-29-32(2)13-17)22-12-28-31-33(22)3/h2*4-14,24,30H,1-3H3
InChIKeySADHQKZSIYUSOD-UHFFFAOYSA-N
MW901.01 g/mol
LogP8.83
Rot. Bonds10

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

8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine (PubChem CID 134497850) has the molecular formula C50H44N16O2 and a molecular weight of 901.01 g/mol. Its IUPAC name is 8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
PubChem CID134497850
Molecular FormulaC50H44N16O2
Molecular Weight901.01 g/mol
Exact Mass900.38
IUPAC Name8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(NC(c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12.Cc1coc2ccc(-c3cc(NC(c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12
InChIInChI=1S/2C25H22N8O/c2*1-15-14-34-23-5-4-16(8-19(15)23)20-9-18(10-21-25(20)27-7-6-26-21)30-24(17-11-29-32(2)13-17)22-12-28-31-33(22)3/h2*4-14,24,30H,1-3H3
InChIKeySADHQKZSIYUSOD-UHFFFAOYSA-N
XLogP8.83
TPSA198.96 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.01
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine (CID 134497850) is 8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine.
What is the SMILES notation for 8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The canonical SMILES for 8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine is Cc1coc2ccc(-c3cc(NC(c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12.Cc1coc2ccc(-c3cc(NC(c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12.
What is the InChIKey of 8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The InChIKey is SADHQKZSIYUSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22N8O/c2*1-15-14-34-23-5-4-16(8-19(15)23)20-9-18(10-21-25(20)27-7-6-26-21)30-24(17-11-29-32(2)13-17)22-12-28-31-33(22)3/h2*4-14,24,30H,1-3H3.
What are the key properties of 8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine has a molecular weight of 901.01 g/mol, XLogP of 8.83, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-1-benzofuran-5-yl)-N-[(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine is sourced from PubChem (CID 134497850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).