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

C29H25N5O — CID 134540231

IUPAC8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(NC(C)c4cccc(-c5cnn(C)c5)c4)cc4nccnc34)cc12
InChIInChI=1S/C29H25N5O/c1-18-17-35-28-8-7-22(12-25(18)28)26-13-24(14-27-29(26)31-10-9-30-27)33-19(2)20-5-4-6-21(11-20)23-15-32-34(3)16-23/h4-17,19,33H,1-3H3
InChIKeyIAMOZDULEPSGQX-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.93
Rot. Bonds5

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

8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine (PubChem CID 134540231) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is 8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine
PubChem CID134540231
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(NC(C)c4cccc(-c5cnn(C)c5)c4)cc4nccnc34)cc12
InChIInChI=1S/C29H25N5O/c1-18-17-35-28-8-7-22(12-25(18)28)26-13-24(14-27-29(26)31-10-9-30-27)33-19(2)20-5-4-6-21(11-20)23-15-32-34(3)16-23/h4-17,19,33H,1-3H3
InChIKeyIAMOZDULEPSGQX-UHFFFAOYSA-N
XLogP6.93
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine?
The IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine (CID 134540231) is 8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine.
What is the SMILES notation for 8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine?
The canonical SMILES for 8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine is Cc1coc2ccc(-c3cc(NC(C)c4cccc(-c5cnn(C)c5)c4)cc4nccnc34)cc12.
What is the InChIKey of 8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine?
The InChIKey is IAMOZDULEPSGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O/c1-18-17-35-28-8-7-22(12-25(18)28)26-13-24(14-27-29(26)31-10-9-30-27)33-19(2)20-5-4-6-21(11-20)23-15-32-34(3)16-23/h4-17,19,33H,1-3H3.
What are the key properties of 8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine?
8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine has a molecular weight of 459.55 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-1-benzofuran-5-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinoxalin-6-amine is sourced from PubChem (CID 134540231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).